PC-Compounds ::= {
{
id {
id cid 3081573
},
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
},
element {
o,
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,
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
}
},
bonds {
aid1 {
1,
2,
3,
4,
4,
5,
6,
7,
7,
8,
9,
10,
10,
11,
12,
13,
14,
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,
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,
39,
39,
41,
42,
42,
43,
43,
43,
44,
44,
45,
45,
45,
47,
47,
47,
48,
49,
49,
49,
50,
50,
51,
51,
51,
52,
52,
53,
53,
53,
55,
56,
56,
57,
57,
57,
59,
59,
60,
60,
60,
62,
62,
63,
63,
63,
64,
65,
66,
66,
66,
67,
67,
67,
69,
69,
70,
70,
71,
71,
72,
72,
72,
73,
73,
74,
75,
75,
76,
77,
77,
78,
78,
78,
79,
79,
80,
80,
81,
81,
82,
82,
83,
83,
85,
86,
86,
87,
87,
88,
88,
89,
89
},
aid2 {
37,
40,
41,
44,
117,
46,
48,
54,
134,
54,
55,
58,
139,
58,
61,
68,
76,
90,
171,
32,
35,
37,
31,
39,
41,
40,
43,
106,
42,
48,
112,
46,
51,
118,
50,
55,
126,
52,
127,
128,
56,
61,
132,
60,
68,
138,
64,
65,
142,
67,
76,
151,
71,
84,
77,
158,
159,
84,
165,
166,
84,
167,
168,
33,
37,
91,
34,
40,
92,
36,
93,
94,
38,
95,
96,
38,
97,
98,
39,
99,
100,
101,
102,
103,
104,
42,
44,
105,
45,
46,
107,
108,
109,
47,
110,
111,
49,
113,
114,
50,
52,
115,
116,
119,
120,
53,
54,
121,
122,
123,
58,
124,
125,
56,
57,
129,
59,
130,
131,
62,
64,
61,
63,
133,
65,
69,
66,
135,
136,
137,
70,
71,
140,
141,
68,
72,
143,
73,
144,
74,
149,
147,
148,
75,
145,
146,
74,
150,
152,
79,
80,
77,
78,
153,
81,
154,
155,
82,
156,
83,
157,
86,
87,
85,
160,
85,
161,
162,
88,
163,
89,
164,
90,
169,
90,
170
},
order {
double,
double,
double,
single,
single,
double,
double,
single,
single,
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,
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,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 31,
above 17,
top 33,
bottom 37,
below 91,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 32,
above 16,
top 34,
bottom 40,
below 92,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 42,
above 19,
top 44,
bottom 41,
below 105,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 43,
above 18,
top 45,
bottom 46,
below 107,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 51,
above 20,
top 53,
bottom 54,
below 121,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 56,
above 23,
top 57,
bottom 55,
below 129,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 60,
above 24,
top 63,
bottom 61,
below 133,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 67,
above 26,
top 72,
bottom 68,
below 143,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 77,
above 28,
top 78,
bottom 76,
below 153,
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
},
conformers {
{
x {
{ 81676, 10, -4 },
{ 88912, 10, -4 },
{ 72562, 10, -4 },
{ 54928, 10, -4 },
{ 62932, 10, -4 },
{ 58995, 10, -4 },
{ 26951, 10, -4 },
{ 35611, 10, -4 },
{ 81143, 10, -4 },
{ 35611, 10, -4 },
{ 26951, 10, -4 },
{ 8521, 10, -3 },
{ 91534, 10, -4 },
{ 95602, 10, -4 },
{ 120006, 10, -4 },
{ 98618, 10, -4 },
{ 86574, 10, -4 },
{ 80252, 10, -4 },
{ 74818, 10, -4 },
{ 52932, 10, -4 },
{ 6713, 10, -3 },
{ 54271, 10, -4 },
{ 69387, 10, -4 },
{ 93345, 10, -4 },
{ 4455, 10, -3 },
{ 111425, 10, -4 },
{ 79779, 10, -4 },
{ 119559, 10, -4 },
{ 77968, 10, -4 },
{ 63956, 10, -4 },
{ 93265, 10, -4 },
{ 97573, 10, -4 },
{ 102401, 10, -4 },
{ 106708, 10, -4 },
{ 108399, 10, -4 },
{ 101356, 10, -4 },
{ 91186, 10, -4 },
{ 113399, 10, -4 },
{ 91574, 10, -4 },
{ 88912, 10, -4 },
{ 76629, 10, -4 },
{ 70751, 10, -4 },
{ 71592, 10, -4 },
{ 60806, 10, -4 },
{ 71592, 10, -4 },
{ 62932, 10, -4 },
{ 62932, 10, -4 },
{ 68941, 10, -4 },
{ 62932, 10, -4 },
{ 73008, 10, -4 },
{ 44271, 10, -4 },
{ 54271, 10, -4 },
{ 44271, 10, -4 },
{ 35611, 10, -4 },
{ 71197, 10, -4 },
{ 6532, 10, -3 },
{ 55374, 10, -4 },
{ 35611, 10, -4 },
{ 49496, 10, -4 },
{ 834, 10, -2 },
{ 79332, 10, -4 },
{ 39556, 10, -4 },
{ 77522, 10, -4 },
{ 52577, 10, -4 },
{ 36482, 10, -4 },
{ 81589, 10, -4 },
{ 107357, 10, -4 },
{ 97412, 10, -4 },
{ 32852, 10, -4 },
{ 26704, 10, -4 },
{ 75711, 10, -4 },
{ 113235, 10, -4 },
{ 23074, 10, -4 },
{ 2, 10, 0 },
{ 12318, 10, -3 },
{ 105547, 10, -4 },
{ 109614, 10, -4 },
{ 103736, 10, -4 },
{ 127248, 10, -4 },
{ 129058, 10, -4 },
{ 107804, 10, -4 },
{ 137193, 10, -4 },
{ 139003, 10, -4 },
{ 73901, 10, -4 },
{ 143071, 10, -4 },
{ 101926, 10, -4 },
{ 117749, 10, -4 },
{ 105993, 10, -4 },
{ 121816, 10, -4 },
{ 115938, 10, -4 },
{ 87277, 10, -4 },
{ 92373, 10, -4 },
{ 104317, 10, -4 },
{ 108465, 10, -4 },
{ 103608, 10, -4 },
{ 111724, 10, -4 },
{ 114063, 10, -4 },
{ 106483, 10, -4 },
{ 107556, 10, -4 },
{ 102004, 10, -4 },
{ 117548, 10, -4 },
{ 118415, 10, -4 },
{ 9349, 10, -3 },
{ 8591, 10, -3 },
{ 67107, 10, -4 },
{ 80252, 10, -4 },
{ 76961, 10, -4 },
{ 55233, 10, -4 },
{ 62515, 10, -4 },
{ 73712, 10, -4 },
{ 77698, 10, -4 },
{ 80984, 10, -4 },
{ 60811, 10, -4 },
{ 56826, 10, -4 },
{ 65052, 10, -4 },
{ 69037, 10, -4 },
{ 48762, 10, -4 },
{ 58301, 10, -4 },
{ 78148, 10, -4 },
{ 77315, 10, -4 },
{ 49641, 10, -4 },
{ 52151, 10, -4 },
{ 48165, 10, -4 },
{ 50377, 10, -4 },
{ 46392, 10, -4 },
{ 60964, 10, -4 },
{ 48902, 10, -4 },
{ 59641, 10, -4 },
{ 61675, 10, -4 },
{ 49802, 10, -4 },
{ 57083, 10, -4 },
{ 65743, 10, -4 },
{ 87044, 10, -4 },
{ 21581, 10, -4 },
{ 72382, 10, -4 },
{ 73215, 10, -4 },
{ 58476, 10, -4 },
{ 96989, 10, -4 },
{ 30242, 10, -4 },
{ 86729, 10, -4 },
{ 85896, 10, -4 },
{ 44571, 10, -4 },
{ 103713, 10, -4 },
{ 34757, 10, -4 },
{ 107663, 10, -4 },
{ 114944, 10, -4 },
{ 70571, 10, -4 },
{ 71404, 10, -4 },
{ 24798, 10, -4 },
{ 18917, 10, -4 },
{ 117591, 10, -4 },
{ 13938, 10, -4 },
{ 112136, 10, -4 },
{ 98596, 10, -4 },
{ 9943, 10, -3 },
{ 123604, 10, -4 },
{ 126536, 10, -4 },
{ 122081, 10, -4 },
{ 123204, 10, -4 },
{ 139715, 10, -4 },
{ 142648, 10, -4 },
{ 149237, 10, -4 },
{ 9576, 10, -3 },
{ 121393, 10, -4 },
{ 74324, 10, -4 },
{ 84134, 10, -4 },
{ 60311, 10, -4 },
{ 61434, 10, -4 },
{ 102349, 10, -4 },
{ 127982, 10, -4 },
{ 116362, 10, -4 }
},
y {
{ -61965, 10, -4 },
{ -90511, 10, -4 },
{ -51842, 10, -4 },
{ -27572, 10, -4 },
{ -65511, 10, -4 },
{ -18436, 10, -4 },
{ -75511, 10, -4 },
{ -90511, 10, -4 },
{ 10015, 10, -4 },
{ -50511, 10, -4 },
{ -65511, 10, -4 },
{ 19151, 10, -4 },
{ 54647, 10, -4 },
{ 63783, 10, -4 },
{ 118595, 10, -4 },
{ -65566, 10, -4 },
{ -41662, 10, -4 },
{ -75511, 10, -4 },
{ -25481, 10, -4 },
{ -80511, 10, -4 },
{ -166, 10, -4 },
{ -120511, 10, -4 },
{ 26196, 10, -4 },
{ 37422, 10, -4 },
{ 3942, 10, -3 },
{ 56738, 10, -4 },
{ 70828, 10, -4 },
{ 75009, 10, -4 },
{ 88053, 10, -4 },
{ 77872, 10, -4 },
{ -49093, 10, -4 },
{ -75511, 10, -4 },
{ -45026, 10, -4 },
{ -79579, 10, -4 },
{ -63487, 10, -4 },
{ -35081, 10, -4 },
{ -58875, 10, -4 },
{ -72147, 10, -4 },
{ -33002, 10, -4 },
{ -80511, 10, -4 },
{ -42707, 10, -4 },
{ -34617, 10, -4 },
{ -80511, 10, -4 },
{ -35662, 10, -4 },
{ -90511, 10, -4 },
{ -75511, 10, -4 },
{ -95511, 10, -4 },
{ -17391, 10, -4 },
{ -105511, 10, -4 },
{ -8256, 10, -4 },
{ -75511, 10, -4 },
{ -110511, 10, -4 },
{ -65511, 10, -4 },
{ -80511, 10, -4 },
{ 897, 10, -3 },
{ 1706, 10, -3 },
{ 16015, 10, -4 },
{ -60511, 10, -4 },
{ 24105, 10, -4 },
{ 36376, 10, -4 },
{ 27241, 10, -4 },
{ 24096, 10, -4 },
{ 44466, 10, -4 },
{ 33556, 10, -4 },
{ 33612, 10, -4 },
{ 53602, 10, -4 },
{ 47602, 10, -4 },
{ 46557, 10, -4 },
{ 16676, 10, -4 },
{ 35708, 10, -4 },
{ 61692, 10, -4 },
{ 39512, 10, -4 },
{ 18772, 10, -4 },
{ 28288, 10, -4 },
{ 40557, 10, -4 },
{ 64828, 10, -4 },
{ 73963, 10, -4 },
{ 82053, 10, -4 },
{ 49693, 10, -4 },
{ 32467, 10, -4 },
{ 91189, 10, -4 },
{ 50738, 10, -4 },
{ 33512, 10, -4 },
{ 78918, 10, -4 },
{ 42648, 10, -4 },
{ 99279, 10, -4 },
{ 92234, 10, -4 },
{ 108415, 10, -4 },
{ 10137, 10, -3 },
{ 10946, 10, -3 },
{ -50698, 10, -4 },
{ -72134, 10, -4 },
{ -50922, 10, -4 },
{ -43737, 10, -4 },
{ -84948, 10, -4 },
{ -83223, 10, -4 },
{ -60965, 10, -4 },
{ -5759, 10, -3 },
{ -35081, 10, -4 },
{ -28915, 10, -4 },
{ -76755, 10, -4 },
{ -68503, 10, -4 },
{ -27105, 10, -4 },
{ -3048, 10, -3 },
{ -29601, 10, -4 },
{ -69311, 10, -4 },
{ -83611, 10, -4 },
{ -3838, 10, -3 },
{ -41622, 10, -4 },
{ -96337, 10, -4 },
{ -89435, 10, -4 },
{ -24833, 10, -4 },
{ -89685, 10, -4 },
{ -96588, 10, -4 },
{ -111337, 10, -4 },
{ -104435, 10, -4 },
{ -2822, 10, -3 },
{ -83611, 10, -4 },
{ -11723, 10, -4 },
{ -3796, 10, -4 },
{ -72411, 10, -4 },
{ -104685, 10, -4 },
{ -111588, 10, -4 },
{ -66588, 10, -4 },
{ -59685, 10, -4 },
{ -814, 10, -4 },
{ -123611, 10, -4 },
{ -123611, 10, -4 },
{ 22076, 10, -4 },
{ 13297, 10, -4 },
{ 10055, 10, -4 },
{ 31211, 10, -4 },
{ 3136, 10, -3 },
{ -78611, 10, -4 },
{ 47933, 10, -4 },
{ 40006, 10, -4 },
{ 35462, 10, -4 },
{ 32406, 10, -4 },
{ -47411, 10, -4 },
{ 50135, 10, -4 },
{ 58062, 10, -4 },
{ 4562, 10, -3 },
{ 52618, 10, -4 },
{ 10777, 10, -4 },
{ 36794, 10, -4 },
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{ 41608, 10, -4 },
{ 14172, 10, -4 },
{ 57386, 10, -4 },
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{ 79627, 10, -4 },
{ 8552, 10, -3 },
{ 77594, 10, -4 },
{ 54709, 10, -4 },
{ 26803, 10, -4 },
{ 80673, 10, -4 },
{ 69993, 10, -4 },
{ 56402, 10, -4 },
{ 28496, 10, -4 },
{ 43296, 10, -4 },
{ 98631, 10, -4 },
{ 87218, 10, -4 },
{ 93069, 10, -4 },
{ 88701, 10, -4 },
{ 82888, 10, -4 },
{ 72208, 10, -4 },
{ 11343, 10, -3 },
{ 102018, 10, -4 },
{ 123611, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
25,
25,
31,
32,
42,
43,
51,
56,
59,
59,
60,
62,
62,
65,
67,
69,
70,
73,
75,
75,
77,
79,
80,
81,
81,
82,
83,
86,
87,
88,
89
},
aid2 {
64,
65,
37,
40,
19,
18,
20,
23,
62,
64,
24,
65,
69,
70,
26,
73,
74,
74,
79,
80,
28,
82,
83,
86,
87,
85,
85,
88,
89,
90,
90
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 249, 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 "2021.10.14"
},
value ival 18
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 "2021.10.14"
},
value ival 34
},
{
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 "2021.10.14"
},
value binary '00000371F07FFC00000000000000000000000000000162C580003060
C000000000005801F400001E00100800000C2CE19E063DCEF3C99200A80335F77C008280213122
2008D9A1BE6C980A76FEC291B394700866F611D8D807DBC9E08EA0000000000200004000000000
040000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[2-[[(2S
)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phe
nyl-propanoyl]amino]-5-guanidino-pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]a
mino]acetyl]amino]-3-hydroxy-propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-ca
rbonyl]amino]hexanoyl]amino]butanedioic acid"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(2S)-2-[[(2S)-6-amino-2-[[[(2S)-1-[[(2S)-1-[(2S)-2-[[2-[[(
2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-
1-oxo-3-phenylpropyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]amino]-3-(
1H-indol-3-yl)-1-oxopropyl]amino]-1-oxoethyl]amino]-3-hydroxy-1-oxopropyl]-2-p
yrrolidinyl]-oxomethyl]-2-pyrrolidinyl]-oxomethyl]amino]-1-oxohexyl]amino]buta
nedioic acid"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-[(2<
I>S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-
[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]am
ino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propa
noyl]amino]acetyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]pyrrolidine
-2-carbonyl]amino]hexanoyl]amino]butanedioic acid"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[2-[[(2S
)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phe
nylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-
yl)propanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]pyr
rolidine-2-carbonyl]amino]hexanoyl]amino]butanedioic acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(2S)-2-[[(2S)-6-azanyl-2-[[(2S)-1-[(2S)-1-[(2S)-2-[2-[[(2S
)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-3-(4-hydroxyphenyl)propanoyl]amino]-3-ph
enyl-propanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-3-(1H-in
dol-3-yl)propanoyl]amino]ethanoylamino]-3-oxidanyl-propanoyl]pyrrolidin-2-yl]c
arbonylpyrrolidin-2-yl]carbonylamino]hexanoyl]amino]butanedioic acid"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[2-[[(2S
)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phe
nyl-propanoyl]amino]-5-guanidino-pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]a
mino]acetyl]amino]-3-hydroxy-propanoyl]prolyl]prolyl]amino]hexanoyl]amino]succ
inic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C60H81N15O15/c61-23-7-6-15-41(54(84)73-45(59(89)9
0)30-50(79)80)70-56(86)47-17-9-25-74(47)58(88)48-18-10-26-75(48)57(87)46(33-76
)68-49(78)32-67-52(82)44(29-36-31-66-40-14-5-4-13-38(36)40)72-53(83)42(16-8-24
-65-60(63)64)69-55(85)43(28-34-11-2-1-3-12-34)71-51(81)39(62)27-35-19-21-37(77
)22-20-35/h1-5,11-14,19-22,31,39,41-48,66,76-77H,6-10,15-18,23-30,32-33,61-62H
2,(H,67,82)(H,68,78)(H,69,85)(H,70,86)(H,71,81)(H,72,83)(H,73,84)(H,79,80)(H,8
9,90)(H4,63,64,65)/t39-,41-,42-,43-,44-,45-,46-,47-,48-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "TZPGWLNPVFIJHD-XCLFSWKQSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -62, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "1251.60365694"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C60H81N15O15"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "1252.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1CC(N(C1)C(=O)C2CCCN2C(=O)C(CO)NC(=O)CNC(=O)C(CC3=CNC4=CC
=CC=C43)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC5=CC=CC=C5)NC(=O)C(CC6=CC=C(C=C6)O)N)C(=O
)NC(CCCCN)C(=O)NC(CC(=O)O)C(=O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1C[C@H](N(C1)C(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)CNC(=O)
[C@H](CC3=CNC4=CC=CC=C43)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC5=CC=CC=C5)NC(=O
)[C@H](CC6=CC=C(C=C6)O)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 492, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "1251.60365694"
}
},
count {
heavy-atom 90,
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 512
}
}
}