PC-Compounds ::= {
{
id {
id cid 71460252
},
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,
178,
179,
180
},
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,
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,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
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,
26,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
30,
31,
31,
31,
32,
32,
32,
33,
33,
33,
34,
34,
34,
35,
35,
35,
36,
36,
36,
38,
38,
38,
40,
40,
40,
41,
41,
41,
42,
42,
42,
43,
43,
43,
44,
44,
44,
45,
45,
45,
46,
46,
47,
48,
48,
49,
49,
50,
50,
50,
52,
52,
52,
53,
53,
54,
55,
55,
55,
56,
56,
56,
57,
59,
59,
59,
60,
60,
60,
63,
63,
64,
64,
64,
66,
66,
67,
67,
67,
69,
69,
70,
70,
71,
71,
72,
72,
73,
73,
73,
74,
76,
76,
77,
77,
79,
79,
79,
82,
82,
83,
83,
84,
84,
85,
85,
86,
86,
87,
88,
88,
89,
89,
90,
91,
91,
92,
92,
93,
93,
94,
94
},
aid2 {
37,
39,
47,
51,
58,
61,
62,
65,
68,
70,
164,
75,
78,
80,
95,
180,
35,
37,
105,
32,
47,
106,
39,
45,
119,
43,
58,
125,
51,
52,
129,
54,
57,
132,
53,
65,
136,
56,
68,
142,
59,
62,
143,
55,
75,
145,
48,
81,
61,
155,
156,
73,
162,
163,
78,
165,
166,
80,
169,
170,
81,
174,
175,
81,
176,
177,
33,
37,
96,
34,
97,
98,
40,
41,
99,
36,
39,
100,
38,
101,
102,
42,
103,
104,
107,
108,
109,
110,
111,
112,
48,
113,
114,
44,
51,
115,
46,
116,
117,
50,
61,
118,
49,
57,
53,
120,
121,
54,
66,
63,
122,
123,
60,
62,
124,
126,
127,
69,
58,
67,
128,
64,
65,
130,
131,
68,
70,
133,
78,
134,
135,
76,
77,
72,
137,
138,
71,
139,
80,
140,
141,
74,
144,
146,
147,
74,
148,
82,
83,
75,
79,
149,
150,
84,
151,
85,
152,
86,
153,
154,
88,
157,
89,
158,
87,
159,
87,
160,
91,
92,
161,
90,
167,
90,
168,
171,
93,
172,
94,
173,
95,
178,
95,
179
},
order {
double,
double,
double,
double,
double,
double,
double,
double,
double,
single,
single,
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,
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,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
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,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 32,
above 16,
top 33,
bottom 37,
below 96,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 35,
above 15,
top 36,
bottom 39,
below 100,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 43,
above 18,
top 44,
bottom 51,
below 115,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 45,
above 17,
top 50,
bottom 61,
below 118,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 52,
above 19,
top 60,
bottom 62,
below 124,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 55,
above 24,
top 67,
bottom 58,
below 128,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 56,
above 22,
top 64,
bottom 65,
below 130,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 59,
above 23,
top 70,
bottom 68,
below 133,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 73,
above 27,
top 79,
bottom 75,
below 149,
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,
178,
179,
180
},
conformers {
{
x {
{ 9828, 10, -3 },
{ 65819, 10, -4 },
{ 115209, 10, -4 },
{ 175315, 10, -4 },
{ 181994, 10, -4 },
{ 35998, 10, -4 },
{ 158386, 10, -4 },
{ 96104, 10, -4 },
{ 125925, 10, -4 },
{ 135244, 10, -4 },
{ 198922, 10, -4 },
{ 168171, 10, -4 },
{ 191779, 10, -4 },
{ 180282, 10, -4 },
{ 85389, 10, -4 },
{ 98746, 10, -4 },
{ 62247, 10, -4 },
{ 169102, 10, -4 },
{ 158852, 10, -4 },
{ 149532, 10, -4 },
{ 108996, 10, -4 },
{ 122353, 10, -4 },
{ 145495, 10, -4 },
{ 182459, 10, -4 },
{ 74673, 10, -4 },
{ 4889, 10, -3 },
{ 176245, 10, -4 },
{ 184635, 10, -4 },
{ 208242, 10, -4 },
{ 71102, 10, -4 },
{ 5821, 10, -3 },
{ 101852, 10, -4 },
{ 111637, 10, -4 },
{ 114744, 10, -4 },
{ 7871, 10, -3 },
{ 81817, 10, -4 },
{ 95174, 10, -4 },
{ 75138, 10, -4 },
{ 68925, 10, -4 },
{ 124529, 10, -4 },
{ 108066, 10, -4 },
{ 78245, 10, -4 },
{ 162423, 10, -4 },
{ 152638, 10, -4 },
{ 52462, 10, -4 },
{ 149532, 10, -4 },
{ 105424, 10, -4 },
{ 71567, 10, -4 },
{ 14007, 10, -3 },
{ 49355, 10, -4 },
{ 16553, 10, -3 },
{ 161958, 10, -4 },
{ 102317, 10, -4 },
{ 14007, 10, -3 },
{ 185565, 10, -4 },
{ 112568, 10, -4 },
{ 155368, 10, -4 },
{ 178887, 10, -4 },
{ 138816, 10, -4 },
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{ 45783, 10, -4 },
{ 15528, 10, -3 },
{ 3957, 10, -3 },
{ 109461, 10, -4 },
{ 105889, 10, -4 },
{ 131409, 10, -4 },
{ 19535, 10, -3 },
{ 129031, 10, -4 },
{ 131409, 10, -4 },
{ 141923, 10, -4 },
{ 122749, 10, -4 },
{ 99676, 10, -4 },
{ 186031, 10, -4 },
{ 122749, 10, -4 },
{ 189137, 10, -4 },
{ 32892, 10, -4 },
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{ 17485, 10, -3 },
{ 192709, 10, -4 },
{ 198457, 10, -4 },
{ 67995, 10, -4 },
{ 96569, 10, -4 },
{ 92998, 10, -4 },
{ 23107, 10, -4 },
{ 26678, 10, -4 },
{ 189602, 10, -4 },
{ 2, 10, 0 },
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{ 83212, 10, -4 },
{ 80106, 10, -4 },
{ 179817, 10, -4 },
{ 196281, 10, -4 },
{ 176711, 10, -4 },
{ 193174, 10, -4 },
{ 183389, 10, -4 },
{ 95786, 10, -4 },
{ 111843, 10, -4 },
{ 117776, 10, -4 },
{ 11667, 10, -3 },
{ 76784, 10, -4 },
{ 87286, 10, -4 },
{ 85642, 10, -4 },
{ 69669, 10, -4 },
{ 71313, 10, -4 },
{ 83463, 10, -4 },
{ 92679, 10, -4 },
{ 125808, 10, -4 },
{ 130596, 10, -4 },
{ 12325, 10, -3 },
{ 11268, 10, -3 },
{ 103925, 10, -4 },
{ 103451, 10, -4 },
{ 83714, 10, -4 },
{ 82071, 10, -4 },
{ 16849, 10, -3 },
{ 152433, 10, -4 },
{ 1465, 10, -2 },
{ 54388, 10, -4 },
{ 64173, 10, -4 },
{ 66098, 10, -4 },
{ 67741, 10, -4 },
{ 49561, 10, -4 },
{ 55493, 10, -4 },
{ 166099, 10, -4 },
{ 167176, 10, -4 },
{ 96848, 10, -4 },
{ 98492, 10, -4 },
{ 189706, 10, -4 },
{ 152785, 10, -4 },
{ 116708, 10, -4 },
{ 161568, 10, -4 },
{ 151458, 10, -4 },
{ 13689, 10, -3 },
{ 171949, 10, -4 },
{ 177881, 10, -4 },
{ 115063, 10, -4 },
{ 109667, 10, -4 },
{ 115599, 10, -4 },
{ 131409, 10, -4 },
{ 195556, 10, -4 },
{ 201489, 10, -4 },
{ 124279, 10, -4 },
{ 143569, 10, -4 },
{ 131409, 10, -4 },
{ 176392, 10, -4 },
{ 147392, 10, -4 },
{ 145748, 10, -4 },
{ 11738, 10, -3 },
{ 18189, 10, -3 },
{ 11738, 10, -3 },
{ 34818, 10, -4 },
{ 40604, 10, -4 },
{ 198178, 10, -4 },
{ 196535, 10, -4 },
{ 44749, 10, -4 },
{ 54957, 10, -4 },
{ 10071, 10, -3 },
{ 94924, 10, -4 },
{ 18966, 10, -4 },
{ 24752, 10, -4 },
{ 13933, 10, -4 },
{ 174319, 10, -4 },
{ 172105, 10, -4 },
{ 137171, 10, -4 },
{ 186561, 10, -4 },
{ 188776, 10, -4 },
{ 84858, 10, -4 },
{ 79072, 10, -4 },
{ 210168, 10, -4 },
{ 212383, 10, -4 },
{ 74039, 10, -4 },
{ 175677, 10, -4 },
{ 202348, 10, -4 },
{ 66961, 10, -4 },
{ 77168, 10, -4 },
{ 54069, 10, -4 },
{ 56284, 10, -4 },
{ 170644, 10, -4 },
{ 197315, 10, -4 },
{ 184423, 10, -4 }
},
y {
{ 69452, 10, -4 },
{ 5376, 10, -3 },
{ 37618, 10, -4 },
{ -29369, 10, -4 },
{ -36812, 10, -4 },
{ 74027, 10, -4 },
{ 2465, 10, -4 },
{ 704, 10, -3 },
{ -13227, 10, -4 },
{ 15289, 10, -4 },
{ -68646, 10, -4 },
{ 4527, 10, -4 },
{ -3475, 10, -3 },
{ -125678, 10, -4 },
{ 57885, 10, -4 },
{ 42999, 10, -4 },
{ 70709, 10, -4 },
{ -4838, 10, -3 },
{ -23988, 10, -4 },
{ -68599, 10, -4 },
{ 18608, 10, -4 },
{ 3722, 10, -4 },
{ -9102, 10, -4 },
{ -63266, 10, -4 },
{ 108729, 10, -4 },
{ 85595, 10, -4 },
{ -82276, 10, -4 },
{ -854, 10, -4 },
{ -40131, 10, -4 },
{ 125678, 10, -4 },
{ 11411, 10, -3 },
{ 52504, 10, -4 },
{ 54566, 10, -4 },
{ 64071, 10, -4 },
{ 65328, 10, -4 },
{ 74833, 10, -4 },
{ 59947, 10, -4 },
{ 82276, 10, -4 },
{ 63266, 10, -4 },
{ 66134, 10, -4 },
{ 71514, 10, -4 },
{ 91781, 10, -4 },
{ -40937, 10, -4 },
{ -42999, 10, -4 },
{ 68646, 10, -4 },
{ -52504, 10, -4 },
{ 35556, 10, -4 },
{ 99224, 10, -4 },
{ -55551, 10, -4 },
{ 59141, 10, -4 },
{ -31431, 10, -4 },
{ -14483, 10, -4 },
{ 26051, 10, -4 },
{ -65551, 10, -4 },
{ -5376, 10, -3 },
{ 1659, 10, -4 },
{ -60551, 10, -4 },
{ -46317, 10, -4 },
{ -1659, 10, -4 },
{ -12421, 10, -4 },
{ 7609, 10, -3 },
{ -704, 10, -3 },
{ 57079, 10, -4 },
{ -7846, 10, -4 },
{ 9102, 10, -4 },
{ -50551, 10, -4 },
{ -51698, 10, -4 },
{ -3722, 10, -4 },
{ -70551, 10, -4 },
{ 7846, 10, -4 },
{ -55551, 10, -4 },
{ -9908, 10, -4 },
{ -80214, 10, -4 },
{ -65551, 10, -4 },
{ -70709, 10, -4 },
{ 64522, 10, -4 },
{ 47574, 10, -4 },
{ -2916, 10, -4 },
{ -87657, 10, -4 },
{ -42193, 10, -4 },
{ 116172, 10, -4 },
{ -19413, 10, -4 },
{ -2465, 10, -4 },
{ 6246, 10, -3 },
{ 45512, 10, -4 },
{ -97162, 10, -4 },
{ 52955, 10, -4 },
{ -21476, 10, -4 },
{ -4527, 10, -4 },
{ -14032, 10, -4 },
{ -99224, 10, -4 },
{ -104605, 10, -4 },
{ -108729, 10, -4 },
{ -11411, 10, -3 },
{ -116172, 10, -4 },
{ 51225, 10, -4 },
{ 4837, 10, -3 },
{ 53693, 10, -4 },
{ 69965, 10, -4 },
{ 59435, 10, -4 },
{ 71913, 10, -4 },
{ 79712, 10, -4 },
{ 85196, 10, -4 },
{ 77397, 10, -4 },
{ 51992, 10, -4 },
{ 4172, 10, -3 },
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{ 67412, 10, -4 },
{ 722, 10, -2 },
{ 75655, 10, -4 },
{ 76129, 10, -4 },
{ 67374, 10, -4 },
{ 88861, 10, -4 },
{ 9666, 10, -3 },
{ -39658, 10, -4 },
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{ -42125, 10, -4 },
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{ 76602, 10, -4 },
{ 102144, 10, -4 },
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{ 58268, 10, -4 },
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{ 87, 10, -4 },
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{ 130292, 10, -4 },
{ 126956, 10, -4 },
{ 118725, 10, -4 },
{ 108217, 10, -4 },
{ -110008, 10, -4 },
{ -118725, 10, -4 },
{ -130292, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
wedge-down,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
20,
20,
32,
35,
43,
45,
46,
46,
49,
49,
52,
54,
55,
56,
59,
63,
63,
66,
69,
71,
72,
72,
73,
76,
77,
82,
83,
84,
85,
86,
86,
88,
89,
91,
92,
93,
94
},
aid2 {
54,
57,
16,
15,
18,
17,
49,
57,
54,
66,
19,
69,
24,
22,
23,
76,
77,
71,
74,
74,
82,
83,
27,
84,
85,
88,
89,
87,
87,
91,
92,
90,
90,
93,
94,
95,
95
}
}
}
}
}
},
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 { 261, 10, 1 }
},
{
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 39
},
{
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
2008D9A1BE6C980A76FEC2D1B394700866F611D8D8079DC9E08EA0000000000200004000000000
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]-5-guanidino-penty
l]carbamoyl]-3-methyl-butyl]amino]-2-oxo-ethyl]amino]-1-benzyl-2-oxo-ethyl]ami
no]-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]bu
tanediamide"
},
{
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)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-6-(diaminomethyl
ideneamino)-1-oxohexan-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]amino]-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]-6-(diaminomethylideneamino)-1-o
xohexan-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]amino]-1,4-dioxobutan-2-y
l]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]-6-(diaminomethyl
ideneamino)-1-oxohexan-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]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]-6-[
bis(azanyl)methylideneamino]-1-oxidanylidene-hexan-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]-5-guanidino-pent
yl]carbamoyl]-3-methyl-butyl]amino]-2-keto-ethyl]amino]-1-benzyl-2-keto-ethyl]
amino]-2-keto-1-methylol-ethyl]carbamoyl]-3-keto-propyl]amino]-1-(1H-indol-3-y
lmethyl)-2-keto-ethyl]-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]suc
cinamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C64H85N17O14/c1-35(2)25-46(59(91)75-44(19-11-12-2
4-71-64(69)70)58(90)76-45(55(68)87)27-36-13-5-3-6-14-36)74-54(86)33-73-57(89)4
7(28-37-15-7-4-8-16-37)78-63(95)51(34-82)81-62(94)50(31-53(67)85)80-60(92)48(2
9-39-32-72-43-18-10-9-17-41(39)43)79-61(93)49(30-52(66)84)77-56(88)42(65)26-38
-20-22-40(83)23-21-38/h3-10,13-18,20-23,32,35,42,44-51,72,82-83H,11-12,19,24-3
1,33-34,65H2,1-2H3,(H2,66,84)(H2,67,85)(H2,68,87)(H,73,89)(H,74,86)(H,75,91)(H
,76,90)(H,77,88)(H,78,95)(H,79,93)(H,80,92)(H,81,94)(H4,69,70,71)/t42-,44-,45-
,46-,47-,48-,49-,50-,51-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "AJQWFQOBWMTQBA-IPHVNIDGSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -15, 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 "1315.64619045"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C64H85N17O14"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1316.5"
},
{
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(CCCCN=C(N)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=C4
3)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](CCCCN=C(N)N)C(=O)N[C@@H](CC1=CC=
CC=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 { 538, 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 "1315.64619045"
}
},
count {
heavy-atom 95,
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
}
}
}