PC-Compounds ::= {
{
id {
id cid 71460251
},
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
},
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,
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
}
},
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,
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,
35,
35,
35,
36,
36,
36,
37,
37,
37,
39,
39,
39,
40,
40,
40,
41,
41,
41,
42,
42,
43,
43,
43,
44,
45,
45,
47,
47,
47,
48,
48,
48,
49,
49,
50,
50,
50,
51,
52,
53,
53,
53,
54,
54,
54,
56,
56,
56,
57,
57,
57,
59,
59,
59,
60,
60,
63,
63,
63,
64,
64,
66,
66,
67,
67,
68,
68,
69,
69,
69,
70,
70,
71,
74,
74,
74,
75,
75,
76,
76,
78,
78,
79,
79,
80,
80,
81,
81,
82,
82,
83,
84,
84,
85,
85,
86,
87,
87,
88,
88,
89,
89,
90,
90
},
aid2 {
34,
38,
44,
46,
55,
58,
61,
62,
65,
67,
161,
72,
73,
77,
91,
173,
32,
34,
99,
29,
44,
102,
38,
43,
115,
39,
55,
117,
46,
47,
123,
51,
52,
129,
49,
61,
135,
56,
58,
139,
54,
65,
140,
50,
72,
142,
62,
152,
153,
69,
158,
159,
73,
162,
163,
77,
166,
167,
30,
34,
92,
31,
93,
94,
36,
37,
95,
33,
38,
96,
35,
97,
98,
41,
100,
101,
103,
104,
105,
106,
107,
108,
40,
46,
109,
42,
110,
111,
53,
112,
113,
45,
52,
48,
62,
114,
49,
51,
60,
57,
58,
116,
64,
118,
119,
120,
121,
55,
63,
122,
66,
124,
125,
126,
127,
59,
61,
128,
65,
67,
130,
73,
131,
132,
70,
133,
134,
68,
136,
77,
137,
138,
75,
76,
71,
141,
143,
144,
71,
145,
72,
74,
146,
78,
79,
147,
80,
148,
149,
81,
150,
82,
151,
84,
154,
85,
155,
87,
88,
83,
156,
83,
157,
160,
86,
164,
86,
165,
168,
89,
169,
90,
170,
91,
171,
91,
172
},
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,
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,
double,
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,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 29,
above 16,
top 30,
bottom 34,
below 92,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 32,
above 15,
top 33,
bottom 38,
below 96,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 39,
above 18,
top 40,
bottom 46,
below 109,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 43,
above 17,
top 48,
bottom 62,
below 114,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 47,
above 19,
top 57,
bottom 58,
below 116,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 50,
above 24,
top 63,
bottom 55,
below 122,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 54,
above 23,
top 59,
bottom 61,
below 128,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 56,
above 22,
top 67,
bottom 65,
below 130,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 69,
above 26,
top 74,
bottom 72,
below 146,
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
},
conformers {
{
x {
{ 9828, 10, -3 },
{ 65819, 10, -4 },
{ 115209, 10, -4 },
{ 175315, 10, -4 },
{ 181994, 10, -4 },
{ 158386, 10, -4 },
{ 96104, 10, -4 },
{ 35998, 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 },
{ 145495, 10, -4 },
{ 122353, 10, -4 },
{ 182459, 10, -4 },
{ 4889, 10, -3 },
{ 176245, 10, -4 },
{ 184635, 10, -4 },
{ 208242, 10, -4 },
{ 101852, 10, -4 },
{ 111637, 10, -4 },
{ 114744, 10, -4 },
{ 7871, 10, -3 },
{ 81817, 10, -4 },
{ 95174, 10, -4 },
{ 75138, 10, -4 },
{ 124529, 10, -4 },
{ 108066, 10, -4 },
{ 68925, 10, -4 },
{ 162423, 10, -4 },
{ 152638, 10, -4 },
{ 78245, 10, -4 },
{ 149532, 10, -4 },
{ 52462, 10, -4 },
{ 105424, 10, -4 },
{ 14007, 10, -3 },
{ 16553, 10, -3 },
{ 161958, 10, -4 },
{ 49355, 10, -4 },
{ 102317, 10, -4 },
{ 185565, 10, -4 },
{ 14007, 10, -3 },
{ 155368, 10, -4 },
{ 71567, 10, -4 },
{ 112568, 10, -4 },
{ 178887, 10, -4 },
{ 138816, 10, -4 },
{ 171743, 10, -4 },
{ 15528, 10, -3 },
{ 109461, 10, -4 },
{ 131409, 10, -4 },
{ 105889, 10, -4 },
{ 45783, 10, -4 },
{ 19535, 10, -3 },
{ 3957, 10, -3 },
{ 129031, 10, -4 },
{ 131409, 10, -4 },
{ 141923, 10, -4 },
{ 122749, 10, -4 },
{ 186031, 10, -4 },
{ 99676, 10, -4 },
{ 122749, 10, -4 },
{ 189137, 10, -4 },
{ 17485, 10, -3 },
{ 192709, 10, -4 },
{ 32892, 10, -4 },
{ 36464, 10, -4 },
{ 198457, 10, -4 },
{ 96569, 10, -4 },
{ 92998, 10, -4 },
{ 189602, 10, -4 },
{ 23107, 10, -4 },
{ 26678, 10, -4 },
{ 2, 10, 0 },
{ 86784, 10, -4 },
{ 83212, 10, -4 },
{ 80106, 10, -4 },
{ 196281, 10, -4 },
{ 179817, 10, -4 },
{ 193174, 10, -4 },
{ 176711, 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 },
{ 83463, 10, -4 },
{ 69669, 10, -4 },
{ 71313, 10, -4 },
{ 92679, 10, -4 },
{ 125808, 10, -4 },
{ 130596, 10, -4 },
{ 12325, 10, -3 },
{ 11268, 10, -3 },
{ 103925, 10, -4 },
{ 103451, 10, -4 },
{ 16849, 10, -3 },
{ 152433, 10, -4 },
{ 1465, 10, -2 },
{ 83714, 10, -4 },
{ 82071, 10, -4 },
{ 54388, 10, -4 },
{ 64173, 10, -4 },
{ 166099, 10, -4 },
{ 167176, 10, -4 },
{ 49561, 10, -4 },
{ 55493, 10, -4 },
{ 96848, 10, -4 },
{ 98492, 10, -4 },
{ 189706, 10, -4 },
{ 152785, 10, -4 },
{ 161568, 10, -4 },
{ 76181, 10, -4 },
{ 67426, 10, -4 },
{ 66952, 10, -4 },
{ 116708, 10, -4 },
{ 151458, 10, -4 },
{ 13689, 10, -3 },
{ 171949, 10, -4 },
{ 177881, 10, -4 },
{ 109667, 10, -4 },
{ 115599, 10, -4 },
{ 115063, 10, -4 },
{ 131409, 10, -4 },
{ 195556, 10, -4 },
{ 201489, 10, -4 },
{ 143569, 10, -4 },
{ 124279, 10, -4 },
{ 131409, 10, -4 },
{ 176392, 10, -4 },
{ 147392, 10, -4 },
{ 145748, 10, -4 },
{ 11738, 10, -3 },
{ 18189, 10, -3 },
{ 11738, 10, -3 },
{ 198178, 10, -4 },
{ 196535, 10, -4 },
{ 34818, 10, -4 },
{ 40604, 10, -4 },
{ 44749, 10, -4 },
{ 54957, 10, -4 },
{ 10071, 10, -3 },
{ 94924, 10, -4 },
{ 18966, 10, -4 },
{ 24752, 10, -4 },
{ 174319, 10, -4 },
{ 172105, 10, -4 },
{ 13933, 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 },
{ 202348, 10, -4 },
{ 175677, 10, -4 },
{ 197315, 10, -4 },
{ 170644, 10, -4 },
{ 184423, 10, -4 }
},
y {
{ 84986, 10, -4 },
{ 69294, 10, -4 },
{ 53152, 10, -4 },
{ -13835, 10, -4 },
{ -21278, 10, -4 },
{ 17999, 10, -4 },
{ 22574, 10, -4 },
{ 89561, 10, -4 },
{ 2307, 10, -4 },
{ 30823, 10, -4 },
{ -53112, 10, -4 },
{ 20061, 10, -4 },
{ -19216, 10, -4 },
{ -110144, 10, -4 },
{ 73419, 10, -4 },
{ 58533, 10, -4 },
{ 86243, 10, -4 },
{ -32846, 10, -4 },
{ -8454, 10, -4 },
{ -53065, 10, -4 },
{ 34142, 10, -4 },
{ 6432, 10, -4 },
{ 19256, 10, -4 },
{ -47732, 10, -4 },
{ 101129, 10, -4 },
{ -66742, 10, -4 },
{ 1468, 10, -3 },
{ -24597, 10, -4 },
{ 68038, 10, -4 },
{ 701, 10, -2 },
{ 79605, 10, -4 },
{ 80862, 10, -4 },
{ 90367, 10, -4 },
{ 75481, 10, -4 },
{ 9781, 10, -3 },
{ 81668, 10, -4 },
{ 87048, 10, -4 },
{ 788, 10, -2 },
{ -25402, 10, -4 },
{ -27465, 10, -4 },
{ 107315, 10, -4 },
{ -3697, 10, -3 },
{ 8418, 10, -3 },
{ 5109, 10, -3 },
{ -40017, 10, -4 },
{ -15897, 10, -4 },
{ 1051, 10, -4 },
{ 74675, 10, -4 },
{ 41585, 10, -4 },
{ -38226, 10, -4 },
{ -50017, 10, -4 },
{ -45017, 10, -4 },
{ 114758, 10, -4 },
{ 17193, 10, -4 },
{ -30783, 10, -4 },
{ 13875, 10, -4 },
{ 3113, 10, -4 },
{ 8494, 10, -4 },
{ 7688, 10, -4 },
{ -35017, 10, -4 },
{ 24636, 10, -4 },
{ 91624, 10, -4 },
{ -36164, 10, -4 },
{ 72613, 10, -4 },
{ 11812, 10, -4 },
{ -55017, 10, -4 },
{ 2338, 10, -3 },
{ -40017, 10, -4 },
{ -6468, 10, -3 },
{ 5626, 10, -4 },
{ -50017, 10, -4 },
{ -55175, 10, -4 },
{ 12618, 10, -4 },
{ -72123, 10, -4 },
{ 80056, 10, -4 },
{ 63108, 10, -4 },
{ -26659, 10, -4 },
{ -3879, 10, -4 },
{ 13069, 10, -4 },
{ -81628, 10, -4 },
{ 77994, 10, -4 },
{ 61046, 10, -4 },
{ 68489, 10, -4 },
{ -5941, 10, -4 },
{ 11007, 10, -4 },
{ 1502, 10, -4 },
{ -89071, 10, -4 },
{ -8369, 10, -3 },
{ -98576, 10, -4 },
{ -93195, 10, -4 },
{ -100638, 10, -4 },
{ 6676, 10, -3 },
{ 63904, 10, -4 },
{ 69227, 10, -4 },
{ 85499, 10, -4 },
{ 74969, 10, -4 },
{ 87447, 10, -4 },
{ 95246, 10, -4 },
{ 67526, 10, -4 },
{ 10073, 10, -3 },
{ 92931, 10, -4 },
{ 57254, 10, -4 },
{ 75601, 10, -4 },
{ 82946, 10, -4 },
{ 87734, 10, -4 },
{ 91189, 10, -4 },
{ 91663, 10, -4 },
{ 82908, 10, -4 },
{ -24124, 10, -4 },
{ -21268, 10, -4 },
{ -26591, 10, -4 },
{ 104395, 10, -4 },
{ 112194, 10, -4 },
{ 90074, 10, -4 },
{ 92136, 10, -4 },
{ -3564, 10, -4 },
{ -38739, 10, -4 },
{ 68479, 10, -4 },
{ 73802, 10, -4 },
{ 44505, 10, -4 },
{ 36706, 10, -4 },
{ -42841, 10, -4 },
{ -9733, 10, -4 },
{ -45017, 10, -4 },
{ 118899, 10, -4 },
{ 119373, 10, -4 },
{ 110618, 10, -4 },
{ 12579, 10, -4 },
{ -58958, 10, -4 },
{ 7982, 10, -4 },
{ -3084, 10, -4 },
{ 224, 10, -3 },
{ 1492, 10, -4 },
{ 6815, 10, -4 },
{ 3542, 10, -3 },
{ -28817, 10, -4 },
{ -42361, 10, -4 },
{ -37038, 10, -4 },
{ 538, 10, -4 },
{ 25149, 10, -4 },
{ -61217, 10, -4 },
{ -4901, 10, -3 },
{ 2046, 10, -3 },
{ 28259, 10, -4 },
{ -36917, 10, -4 },
{ -60065, 10, -4 },
{ -53117, 10, -4 },
{ -75043, 10, -4 },
{ -67244, 10, -4 },
{ 85949, 10, -4 },
{ 58493, 10, -4 },
{ 105743, 10, -4 },
{ 102407, 10, -4 },
{ -8494, 10, -4 },
{ 18962, 10, -4 },
{ 82609, 10, -4 },
{ 55152, 10, -4 },
{ -72635, 10, -4 },
{ -62127, 10, -4 },
{ 6721, 10, -3 },
{ 36716, 10, -4 },
{ 20574, 10, -4 },
{ 10066, 10, -4 },
{ -11835, 10, -4 },
{ 15622, 10, -4 },
{ -18704, 10, -4 },
{ -29212, 10, -4 },
{ 223, 10, -4 },
{ -87792, 10, -4 },
{ -79076, 10, -4 },
{ -103191, 10, -4 },
{ -94474, 10, -4 },
{ -114758, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
wedge-down,
wedge-up,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
wedge-down,
wedge-down,
aromatic,
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,
29,
32,
39,
42,
42,
43,
45,
45,
47,
50,
51,
54,
56,
60,
64,
64,
66,
68,
69,
70,
70,
75,
76,
78,
79,
80,
80,
81,
82,
84,
85,
87,
88,
89,
90
},
aid2 {
51,
52,
16,
15,
18,
45,
52,
17,
51,
60,
19,
24,
66,
23,
22,
68,
75,
76,
71,
71,
26,
78,
79,
81,
82,
84,
85,
87,
88,
83,
83,
86,
86,
89,
90,
91,
91
}
}
}
}
}
},
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 { 245, 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 15
},
{
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 16
},
{
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 37
},
{
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
C180000000005801F400001E00100800000D2CE19E063EC6F2C99200A803357754008280203122
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]pentyl]carbamoyl]-
3-methyl-butyl]amino]-2-oxo-ethyl]amino]-1-benzyl-2-oxo-ethyl]amino]-1-(hydrox
ymethyl)-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)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-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-(1
H-indol-3-yl)-1-oxopropan-2-yl]-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)-1-oxoprop
yl]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]-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]a
mino]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]-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-(1
H-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]-1-o
xidanylidene-hexan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-2-o
xidanylidene-ethyl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-3-oxidan
yl-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-hydroxyp
henyl)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]pentyl]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-ylmethyl)-2-ke
to-ethyl]-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)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/C63H82N14O14/c1-4-5-19-44(58(86)72-45(55(67)83)27
-36-14-8-6-9-15-36)71-59(87)46(25-35(2)3)70-54(82)33-69-57(85)47(28-37-16-10-7
-11-17-37)74-63(91)51(34-78)77-62(90)50(31-53(66)81)76-60(88)48(29-39-32-68-43
-20-13-12-18-41(39)43)75-61(89)49(30-52(65)80)73-56(84)42(64)26-38-21-23-40(79
)24-22-38/h6-18,20-24,32,35,42,44-51,68,78-79H,4-5,19,25-31,33-34,64H2,1-3H3,(
H2,65,80)(H2,66,81)(H2,67,83)(H,69,85)(H,70,82)(H,71,87)(H,72,86)(H,73,84)(H,7
4,91)(H,75,89)(H,76,88)(H,77,90)/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 "OJMAZTPRJPCWPV-IPHVNIDGSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 6, 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 "1258.61349334"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C63H82N14O14"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1259.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCCC(C(=O)NC(CC1=CC=CC=C1)C(=O)N)NC(=O)C(CC(C)C)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 "CCCC[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N)NC(=O)[C@H](CC
(C)C)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 { 473, 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 "1258.61349334"
}
},
count {
heavy-atom 91,
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
}
}
}