PC-Compounds ::= {
{
id {
id cid 71460253
},
atoms {
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94,
95,
96,
97,
98,
99,
100,
101,
102,
103,
104,
105,
106,
107,
108,
109,
110,
111,
112,
113,
114,
115,
116,
117,
118,
119,
120,
121,
122,
123,
124,
125,
126,
127,
128,
129,
130,
131,
132,
133,
134,
135,
136,
137,
138,
139,
140,
141,
142,
143,
144,
145,
146,
147,
148,
149,
150,
151,
152,
153,
154,
155,
156,
157,
158,
159,
160,
161,
162,
163,
164,
165,
166,
167,
168,
169,
170,
171,
172,
173,
174,
175,
176,
177
},
element {
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
4,
5,
6,
7,
8,
9,
9,
10,
11,
12,
13,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
30,
31,
31,
32,
32,
32,
32,
33,
33,
34,
34,
34,
35,
35,
35,
37,
37,
37,
38,
38,
38,
39,
39,
39,
40,
40,
40,
41,
41,
41,
42,
42,
44,
44,
46,
46,
47,
47,
47,
48,
49,
50,
50,
50,
51,
51,
51,
52,
54,
54,
54,
55,
55,
56,
56,
56,
57,
57,
57,
59,
59,
59,
60,
60,
61,
61,
61,
62,
62,
62,
64,
64,
66,
66,
68,
68,
69,
69,
70,
70,
70,
71,
73,
73,
75,
75,
75,
78,
78,
79,
79,
80,
80,
81,
81,
82,
82,
83,
83,
84,
84,
85,
85,
86,
86,
87,
88,
88,
89,
89,
90,
91,
91,
92,
92,
94,
94,
94
},
aid2 {
36,
43,
45,
48,
53,
58,
63,
65,
68,
159,
67,
72,
74,
76,
93,
177,
35,
36,
103,
33,
48,
104,
37,
53,
114,
45,
47,
118,
43,
51,
121,
49,
52,
125,
57,
58,
136,
55,
63,
137,
54,
65,
138,
50,
72,
140,
46,
77,
141,
67,
153,
154,
70,
155,
156,
74,
157,
158,
76,
164,
165,
77,
166,
167,
77,
94,
33,
34,
95,
96,
36,
97,
40,
41,
98,
39,
43,
99,
38,
45,
100,
42,
101,
102,
46,
105,
106,
107,
108,
109,
110,
111,
112,
44,
52,
49,
60,
115,
116,
56,
58,
113,
55,
64,
53,
61,
117,
59,
67,
119,
120,
62,
63,
122,
123,
124,
74,
126,
127,
65,
68,
128,
69,
129,
130,
66,
131,
76,
132,
133,
73,
134,
135,
71,
139,
71,
142,
143,
144,
78,
79,
72,
75,
145,
146,
80,
81,
82,
147,
148,
83,
149,
84,
150,
85,
151,
86,
152,
88,
89,
87,
160,
87,
161,
90,
162,
90,
163,
168,
91,
169,
92,
170,
171,
93,
172,
93,
173,
174,
175,
176
},
order {
double,
double,
double,
double,
double,
double,
double,
double,
single,
single,
double,
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 33,
above 16,
top 32,
bottom 36,
below 97,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 35,
above 15,
top 39,
bottom 43,
below 99,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 37,
above 17,
top 38,
bottom 45,
below 100,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 47,
above 18,
top 56,
bottom 58,
below 113,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 50,
above 24,
top 61,
bottom 53,
below 117,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 51,
above 19,
top 59,
bottom 67,
below 119,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 54,
above 23,
top 62,
bottom 63,
below 122,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 57,
above 21,
top 68,
bottom 65,
below 128,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 70,
above 27,
top 75,
bottom 72,
below 145,
parity counterclockwise,
type tetrahedral
}
},
coords {
{
type {
twod,
computed,
units-unknown
},
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94,
95,
96,
97,
98,
99,
100,
101,
102,
103,
104,
105,
106,
107,
108,
109,
110,
111,
112,
113,
114,
115,
116,
117,
118,
119,
120,
121,
122,
123,
124,
125,
126,
127,
128,
129,
130,
131,
132,
133,
134,
135,
136,
137,
138,
139,
140,
141,
142,
143,
144,
145,
146,
147,
148,
149,
150,
151,
152,
153,
154,
155,
156,
157,
158,
159,
160,
161,
162,
163,
164,
165,
166,
167,
168,
169,
170,
171,
172,
173,
174,
175,
176,
177
},
conformers {
{
x {
{ 9828, 10, -3 },
{ 65819, 10, -4 },
{ 175315, 10, -4 },
{ 115209, 10, -4 },
{ 181994, 10, -4 },
{ 158386, 10, -4 },
{ 96104, 10, -4 },
{ 125925, 10, -4 },
{ 135244, 10, -4 },
{ 35998, 10, -4 },
{ 198922, 10, -4 },
{ 168171, 10, -4 },
{ 191779, 10, -4 },
{ 180282, 10, -4 },
{ 85389, 10, -4 },
{ 98746, 10, -4 },
{ 169102, 10, -4 },
{ 158852, 10, -4 },
{ 62247, 10, -4 },
{ 149532, 10, -4 },
{ 145495, 10, -4 },
{ 108996, 10, -4 },
{ 122353, 10, -4 },
{ 182459, 10, -4 },
{ 78245, 10, -4 },
{ 4889, 10, -3 },
{ 176245, 10, -4 },
{ 184635, 10, -4 },
{ 208242, 10, -4 },
{ 74673, 10, -4 },
{ 61782, 10, -4 },
{ 111637, 10, -4 },
{ 101852, 10, -4 },
{ 114744, 10, -4 },
{ 7871, 10, -3 },
{ 95174, 10, -4 },
{ 162423, 10, -4 },
{ 152638, 10, -4 },
{ 81817, 10, -4 },
{ 124529, 10, -4 },
{ 108066, 10, -4 },
{ 149532, 10, -4 },
{ 68925, 10, -4 },
{ 14007, 10, -3 },
{ 16553, 10, -3 },
{ 75138, 10, -4 },
{ 161958, 10, -4 },
{ 105424, 10, -4 },
{ 14007, 10, -3 },
{ 185565, 10, -4 },
{ 52462, 10, -4 },
{ 155368, 10, -4 },
{ 178887, 10, -4 },
{ 112568, 10, -4 },
{ 102317, 10, -4 },
{ 171743, 10, -4 },
{ 138816, 10, -4 },
{ 15528, 10, -3 },
{ 49355, 10, -4 },
{ 131409, 10, -4 },
{ 19535, 10, -3 },
{ 109461, 10, -4 },
{ 105889, 10, -4 },
{ 131409, 10, -4 },
{ 129031, 10, -4 },
{ 122749, 10, -4 },
{ 45783, 10, -4 },
{ 141923, 10, -4 },
{ 3957, 10, -3 },
{ 186031, 10, -4 },
{ 122749, 10, -4 },
{ 189137, 10, -4 },
{ 99676, 10, -4 },
{ 17485, 10, -3 },
{ 192709, 10, -4 },
{ 198457, 10, -4 },
{ 71567, 10, -4 },
{ 32892, 10, -4 },
{ 36464, 10, -4 },
{ 96569, 10, -4 },
{ 92998, 10, -4 },
{ 189602, 10, -4 },
{ 23107, 10, -4 },
{ 26678, 10, -4 },
{ 86784, 10, -4 },
{ 83212, 10, -4 },
{ 2, 10, 0 },
{ 179817, 10, -4 },
{ 196281, 10, -4 },
{ 80106, 10, -4 },
{ 176711, 10, -4 },
{ 193174, 10, -4 },
{ 183389, 10, -4 },
{ 55103, 10, -4 },
{ 111843, 10, -4 },
{ 117776, 10, -4 },
{ 95786, 10, -4 },
{ 11667, 10, -3 },
{ 76784, 10, -4 },
{ 16849, 10, -3 },
{ 152433, 10, -4 },
{ 1465, 10, -2 },
{ 83463, 10, -4 },
{ 92679, 10, -4 },
{ 87286, 10, -4 },
{ 85642, 10, -4 },
{ 125808, 10, -4 },
{ 130596, 10, -4 },
{ 12325, 10, -3 },
{ 11268, 10, -3 },
{ 103925, 10, -4 },
{ 103451, 10, -4 },
{ 166099, 10, -4 },
{ 167176, 10, -4 },
{ 69669, 10, -4 },
{ 71313, 10, -4 },
{ 189706, 10, -4 },
{ 152785, 10, -4 },
{ 54388, 10, -4 },
{ 161568, 10, -4 },
{ 64173, 10, -4 },
{ 116708, 10, -4 },
{ 96848, 10, -4 },
{ 98492, 10, -4 },
{ 151458, 10, -4 },
{ 171949, 10, -4 },
{ 177881, 10, -4 },
{ 13689, 10, -3 },
{ 49561, 10, -4 },
{ 55493, 10, -4 },
{ 131409, 10, -4 },
{ 195556, 10, -4 },
{ 201489, 10, -4 },
{ 109667, 10, -4 },
{ 115599, 10, -4 },
{ 143569, 10, -4 },
{ 115063, 10, -4 },
{ 124279, 10, -4 },
{ 131409, 10, -4 },
{ 176392, 10, -4 },
{ 84312, 10, -4 },
{ 11738, 10, -3 },
{ 147392, 10, -4 },
{ 145748, 10, -4 },
{ 18189, 10, -3 },
{ 11738, 10, -3 },
{ 198178, 10, -4 },
{ 196535, 10, -4 },
{ 34818, 10, -4 },
{ 40604, 10, -4 },
{ 10071, 10, -3 },
{ 94924, 10, -4 },
{ 44749, 10, -4 },
{ 54957, 10, -4 },
{ 174319, 10, -4 },
{ 172105, 10, -4 },
{ 186561, 10, -4 },
{ 188776, 10, -4 },
{ 137171, 10, -4 },
{ 18966, 10, -4 },
{ 24752, 10, -4 },
{ 84858, 10, -4 },
{ 79072, 10, -4 },
{ 210168, 10, -4 },
{ 212383, 10, -4 },
{ 70533, 10, -4 },
{ 8074, 10, -3 },
{ 13933, 10, -4 },
{ 175677, 10, -4 },
{ 202348, 10, -4 },
{ 74039, 10, -4 },
{ 170644, 10, -4 },
{ 197315, 10, -4 },
{ 59718, 10, -4 },
{ 50963, 10, -4 },
{ 50489, 10, -4 },
{ 184423, 10, -4 }
},
y {
{ 77926, 10, -4 },
{ 62234, 10, -4 },
{ -20895, 10, -4 },
{ 46092, 10, -4 },
{ -28338, 10, -4 },
{ 10939, 10, -4 },
{ 15514, 10, -4 },
{ -4753, 10, -4 },
{ 23763, 10, -4 },
{ 82501, 10, -4 },
{ -60172, 10, -4 },
{ 13001, 10, -4 },
{ -26276, 10, -4 },
{ -117204, 10, -4 },
{ 66359, 10, -4 },
{ 51473, 10, -4 },
{ -39906, 10, -4 },
{ -15514, 10, -4 },
{ 79183, 10, -4 },
{ -60124, 10, -4 },
{ -628, 10, -4 },
{ 27082, 10, -4 },
{ 12196, 10, -4 },
{ -54792, 10, -4 },
{ 100255, 10, -4 },
{ 94069, 10, -4 },
{ -73802, 10, -4 },
{ 7621, 10, -4 },
{ -31657, 10, -4 },
{ 117204, 10, -4 },
{ 105636, 10, -4 },
{ 6304, 10, -3 },
{ 60978, 10, -4 },
{ 72546, 10, -4 },
{ 73802, 10, -4 },
{ 68421, 10, -4 },
{ -32462, 10, -4 },
{ -34525, 10, -4 },
{ 83307, 10, -4 },
{ 74608, 10, -4 },
{ 79988, 10, -4 },
{ -4403, 10, -3 },
{ 7174, 10, -3 },
{ -47077, 10, -4 },
{ -22957, 10, -4 },
{ 9075, 10, -3 },
{ -6009, 10, -4 },
{ 4403, 10, -3 },
{ -57077, 10, -4 },
{ -45286, 10, -4 },
{ 77121, 10, -4 },
{ -52077, 10, -4 },
{ -37843, 10, -4 },
{ 10133, 10, -4 },
{ 34525, 10, -4 },
{ -3947, 10, -4 },
{ 6815, 10, -4 },
{ 1434, 10, -4 },
{ 67615, 10, -4 },
{ -42077, 10, -4 },
{ -43224, 10, -4 },
{ 628, 10, -4 },
{ 17576, 10, -4 },
{ -62077, 10, -4 },
{ 4753, 10, -4 },
{ -47077, 10, -4 },
{ 84564, 10, -4 },
{ 1632, 10, -3 },
{ 65553, 10, -4 },
{ -7174, 10, -3 },
{ -57077, 10, -4 },
{ -62234, 10, -4 },
{ -1434, 10, -4 },
{ 5558, 10, -4 },
{ -79183, 10, -4 },
{ -33719, 10, -4 },
{ 107698, 10, -4 },
{ 72996, 10, -4 },
{ 56048, 10, -4 },
{ -10939, 10, -4 },
{ 6009, 10, -4 },
{ -88688, 10, -4 },
{ 70934, 10, -4 },
{ 53986, 10, -4 },
{ -13001, 10, -4 },
{ 3947, 10, -4 },
{ 61429, 10, -4 },
{ -9075, 10, -3 },
{ -96131, 10, -4 },
{ -5558, 10, -4 },
{ -100255, 10, -4 },
{ -105636, 10, -4 },
{ -107698, 10, -4 },
{ 113079, 10, -4 },
{ 56844, 10, -4 },
{ 62167, 10, -4 },
{ 597, 10, -2 },
{ 78439, 10, -4 },
{ 67909, 10, -4 },
{ -31184, 10, -4 },
{ -28328, 10, -4 },
{ -33651, 10, -4 },
{ 60466, 10, -4 },
{ 50194, 10, -4 },
{ 80387, 10, -4 },
{ 88186, 10, -4 },
{ 68541, 10, -4 },
{ 75886, 10, -4 },
{ 80674, 10, -4 },
{ 84129, 10, -4 },
{ 84603, 10, -4 },
{ 75848, 10, -4 },
{ -10624, 10, -4 },
{ -45799, 10, -4 },
{ 9367, 10, -3 },
{ 85871, 10, -4 },
{ -49901, 10, -4 },
{ -16793, 10, -4 },
{ 83014, 10, -4 },
{ -52077, 10, -4 },
{ 85076, 10, -4 },
{ 5519, 10, -4 },
{ 37445, 10, -4 },
{ 29646, 10, -4 },
{ -66018, 10, -4 },
{ -10144, 10, -4 },
{ -482, 10, -3 },
{ 922, 10, -4 },
{ 61419, 10, -4 },
{ 66742, 10, -4 },
{ -35877, 10, -4 },
{ -49421, 10, -4 },
{ -44098, 10, -4 },
{ -5568, 10, -4 },
{ -245, 10, -4 },
{ -6521, 10, -4 },
{ 2836, 10, -3 },
{ 18089, 10, -4 },
{ -68277, 10, -4 },
{ -5607, 10, -3 },
{ 101534, 10, -4 },
{ -43977, 10, -4 },
{ 134, 10, -2 },
{ 21199, 10, -4 },
{ -67125, 10, -4 },
{ -60177, 10, -4 },
{ -82103, 10, -4 },
{ -74304, 10, -4 },
{ 78889, 10, -4 },
{ 51433, 10, -4 },
{ -15554, 10, -4 },
{ 11902, 10, -4 },
{ 98684, 10, -4 },
{ 95347, 10, -4 },
{ -79695, 10, -4 },
{ -69187, 10, -4 },
{ 13514, 10, -4 },
{ 3006, 10, -4 },
{ 29656, 10, -4 },
{ 75549, 10, -4 },
{ 48093, 10, -4 },
{ -18895, 10, -4 },
{ 8562, 10, -4 },
{ -25764, 10, -4 },
{ -36271, 10, -4 },
{ 121818, 10, -4 },
{ 118482, 10, -4 },
{ 6015, 10, -3 },
{ -86136, 10, -4 },
{ -94852, 10, -4 },
{ -6837, 10, -4 },
{ -101534, 10, -4 },
{ -110251, 10, -4 },
{ 11722, 10, -3 },
{ 117694, 10, -4 },
{ 108939, 10, -4 },
{ -121818, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
20,
20,
33,
35,
37,
42,
42,
44,
44,
47,
49,
50,
51,
54,
57,
60,
64,
66,
69,
69,
70,
73,
73,
78,
79,
80,
81,
82,
82,
83,
84,
85,
86,
88,
89,
91,
92
},
aid2 {
49,
52,
16,
15,
17,
44,
52,
49,
60,
18,
64,
24,
19,
23,
21,
66,
71,
71,
78,
79,
27,
80,
81,
83,
84,
85,
86,
88,
89,
87,
87,
90,
90,
91,
92,
93,
93
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 26, 10, 2 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 16
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 18
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 38
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value binary '00000371F07FFC000000000000000000000000000001600000003060
C180000000005801F400001E00100800000D2CE19E063FC6F2C99200A803357774008280213122
2009D9A1BE6C988A76FEC2D9B394700866F613D8D8079DC9E08EA0000000000200004000000000
040000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(2S)-N-[(1S)-2-[[(1S)-3-amino-1-[[(1S)-2-[[(1S)-2-[[2-[[(1
S)-1-[[(1S)-1-[[(1S)-2-amino-1-benzyl-2-oxo-ethyl]carbamoyl]-3-[(N
'-methylcarbamimidoyl)amino]propyl]carbamoyl]-3-methyl-butyl]amino]-2-oxo-ethy
l]amino]-1-benzyl-2-oxo-ethyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]carbamoyl]-
3-oxo-propyl]amino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]-2-[[(2S)-2-amino-3-(4
-hydroxyphenyl)propanoyl]amino]butanediamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(2S)-N-[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[2-[[(2
S)-1-[[(2S)-4-[[amino(methylimino)methyl]amino]-1-[[(2S)-1-amino-1-oxo-3-pheny
lpropan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-
oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]am
ino]-1,4-dioxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[(2S)-2
-amino-3-(4-hydroxyphenyl)-1-oxopropyl]amino]butanediamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(2S)-N-[(2S)-1-[[(2S)-4-amino-
1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S
)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-[(N'-methylcarbam
imidoyl)amino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoet
hyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-
1,4-dioxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]butanediamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(2S)-N-[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[2-[[(2
S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-[(N
'-methylcarbamimidoyl)amino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]
amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropa
n-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2
-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]butanediamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(2S)-N-[(2S)-1-[[(2S)-4-azanyl-1-[[(2S)-1-[[(2S)-1-[[2-[[(
2S)-1-[[(2S)-1-[[(2S)-1-azanyl-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-4-[
(N
'-methylcarbamimidoyl)amino]-1-oxidanylidene-butan-2-yl]amino]-4-methyl-1-oxid
anylidene-pentan-2-yl]amino]-2-oxidanylidene-ethyl]amino]-1-oxidanylidene-3-ph
enyl-propan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-1,4-bis(
oxidanylidene)butan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxidanylidene-propan-2-yl]
-2-[[(2S)-2-azanyl-3-(4-hydroxyphenyl)propanoyl]amino]butanediamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(2S)-N-[(1S)-2-[[(1S)-3-amino-1-[[(1S)-2-[[(1S)-2-[[2-[[(1
S)-1-[[(1S)-1-[[(1S)-2-amino-1-benzyl-2-keto-ethyl]carbamoyl]-3-[(N
'-methylamidino)amino]propyl]carbamoyl]-3-methyl-butyl]amino]-2-keto-ethyl]ami
no]-1-benzyl-2-keto-ethyl]amino]-2-keto-1-methylol-ethyl]carbamoyl]-3-keto-pro
pyl]amino]-1-(1H-indol-3-ylmethyl)-2-keto-ethyl]-2-[[(2S)-2-amino-3-(4-hydroxy
phenyl)propanoyl]amino]succinamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C63H83N17O14/c1-34(2)24-45(58(90)74-43(22-23-70-6
3(68)69-3)57(89)75-44(54(67)86)26-35-12-6-4-7-13-35)73-53(85)32-72-56(88)46(27
-36-14-8-5-9-15-36)77-62(94)50(33-81)80-61(93)49(30-52(66)84)79-59(91)47(28-38
-31-71-42-17-11-10-16-40(38)42)78-60(92)48(29-51(65)83)76-55(87)41(64)25-37-18
-20-39(82)21-19-37/h4-21,31,34,41,43-50,71,81-82H,22-30,32-33,64H2,1-3H3,(H2,6
5,83)(H2,66,84)(H2,67,86)(H,72,88)(H,73,85)(H,74,90)(H,75,89)(H,76,87)(H,77,94
)(H,78,92)(H,79,91)(H,80,93)(H3,68,69,70)/t41-,43-,44-,45-,46-,47-,48-,49-,50-
/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "GAXHXEGVHCFRBQ-INXYWQKQSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -18, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1301.63054039"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C63H83N17O14"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1302.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)CC(C(=O)NC(CCNC(=NC)N)C(=O)NC(CC1=CC=CC=C1)C(=O)N)NC(
=O)CNC(=O)C(CC2=CC=CC=C2)NC(=O)C(CO)NC(=O)C(CC(=O)N)NC(=O)C(CC3=CNC4=CC=CC=C43
)NC(=O)C(CC(=O)N)NC(=O)C(CC5=CC=C(C=C5)O)N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)C[C@@H](C(=O)N[C@@H](CCNC(=NC)N)C(=O)N[C@@H](CC1=CC=C
C=C1)C(=O)N)NC(=O)CNC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)N
)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC5=CC=C(C=C5)
O)N"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 524, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1301.63054039"
}
},
count {
heavy-atom 94,
atom-chiral 9,
atom-chiral-def 9,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}