PC-Compounds ::= {
{
id {
id cid 443376
},
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
},
element {
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,
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,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
13,
13,
14,
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,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
31,
31,
31,
33,
33,
33,
34,
34,
34,
35,
35,
36,
36,
36,
38,
38,
38,
39,
39,
39,
40,
40,
40,
41,
41,
41,
42,
42,
42,
43,
43,
44,
44,
44,
45,
45,
45,
46,
46,
47,
47,
47,
50,
50,
50,
53,
53,
53,
54,
54,
54,
56,
57,
57,
57,
58,
58,
59,
59,
59,
60,
60,
60,
61,
61,
61,
62,
62,
62,
63,
63,
63,
64,
64,
65,
65,
66,
66,
66,
68,
68,
68,
69,
69,
70,
71,
71,
71,
73,
75,
75,
76,
76,
77,
77,
78
},
aid2 {
32,
37,
48,
133,
48,
49,
51,
52,
56,
55,
67,
72,
74,
27,
30,
37,
31,
32,
33,
38,
42,
49,
40,
46,
56,
36,
55,
111,
47,
52,
118,
51,
53,
121,
58,
67,
132,
66,
74,
144,
70,
73,
145,
65,
79,
72,
148,
149,
79,
152,
153,
79,
154,
155,
28,
32,
80,
29,
81,
82,
30,
83,
84,
85,
86,
34,
48,
87,
35,
88,
89,
35,
90,
91,
92,
93,
37,
39,
94,
41,
51,
95,
50,
54,
96,
44,
52,
97,
43,
98,
99,
43,
100,
101,
102,
103,
45,
104,
105,
46,
106,
107,
108,
109,
49,
57,
110,
60,
112,
113,
55,
59,
114,
115,
116,
117,
58,
61,
119,
120,
62,
122,
63,
123,
124,
125,
126,
127,
65,
128,
129,
64,
130,
131,
72,
134,
135,
69,
70,
136,
137,
67,
68,
138,
71,
139,
140,
73,
75,
141,
74,
142,
143,
76,
77,
146,
78,
147,
78,
150,
151
},
order {
double,
double,
single,
single,
double,
double,
double,
double,
double,
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,
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,
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,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 27,
above 13,
top 28,
bottom 32,
below 80,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 31,
above 14,
top 34,
bottom 48,
below 87,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 36,
above 17,
top 39,
bottom 37,
below 94,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 38,
above 15,
top 41,
bottom 51,
below 95,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 39,
above 36,
top 54,
bottom 50,
below 96,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 40,
above 16,
top 44,
bottom 52,
below 97,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 47,
above 18,
top 57,
bottom 49,
below 110,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 53,
above 19,
top 59,
bottom 55,
below 114,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 58,
above 20,
top 62,
bottom 56,
below 122,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 66,
above 21,
top 68,
bottom 67,
below 138,
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
},
conformers {
{
x {
{ 166914, 10, -4 },
{ 155106, 10, -4 },
{ 182661, 10, -4 },
{ 169769, 10, -4 },
{ 84564, 10, -4 },
{ 96348, 10, -4 },
{ 75421, 10, -4 },
{ 72566, 10, -4 },
{ 131833, 10, -4 },
{ 79244, 10, -4 },
{ 118593, 10, -4 },
{ 106593, 10, -4 },
{ 165263, 10, -4 },
{ 184137, 10, -4 },
{ 94768, 10, -4 },
{ 56103, 10, -4 },
{ 138906, 10, -4 },
{ 68404, 10, -4 },
{ 113577, 10, -4 },
{ 66353, 10, -4 },
{ 92763, 10, -4 },
{ 46783, 10, -4 },
{ 97956, 10, -4 },
{ 135821, 10, -4 },
{ 108161, 10, -4 },
{ 90938, 10, -4 },
{ 173932, 10, -4 },
{ 181352, 10, -4 },
{ 177268, 10, -4 },
{ 167325, 10, -4 },
{ 186233, 10, -4 },
{ 174994, 10, -4 },
{ 192788, 10, -4 },
{ 19618, 10, -3 },
{ 200231, 10, -4 },
{ 148034, 10, -4 },
{ 156134, 10, -4 },
{ 10342, 10, -3 },
{ 149062, 10, -4 },
{ 58199, 10, -4 },
{ 110863, 10, -4 },
{ 96865, 10, -4 },
{ 106812, 10, -4 },
{ 49547, 10, -4 },
{ 42104, 10, -4 },
{ 46156, 10, -4 },
{ 77546, 10, -4 },
{ 179554, 10, -4 },
{ 85626, 10, -4 },
{ 158191, 10, -4 },
{ 104448, 10, -4 },
{ 67341, 10, -4 },
{ 121677, 10, -4 },
{ 140962, 10, -4 },
{ 130805, 10, -4 },
{ 62781, 10, -4 },
{ 78609, 10, -4 },
{ 59674, 10, -4 },
{ 120649, 10, -4 },
{ 159219, 10, -4 },
{ 87751, 10, -4 },
{ 49889, 10, -4 },
{ 128749, 10, -4 },
{ 46783, 10, -4 },
{ 88814, 10, -4 },
{ 82816, 10, -4 },
{ 76138, 10, -4 },
{ 8072, 10, -3 },
{ 3732, 10, -3 },
{ 52619, 10, -4 },
{ 89372, 10, -4 },
{ 127721, 10, -4 },
{ 3732, 10, -3 },
{ 96815, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 99018, 10, -4 },
{ 168738, 10, -4 },
{ 186716, 10, -4 },
{ 185005, 10, -4 },
{ 175969, 10, -4 },
{ 183162, 10, -4 },
{ 161158, 10, -4 },
{ 167314, 10, -4 },
{ 180241, 10, -4 },
{ 189135, 10, -4 },
{ 197389, 10, -4 },
{ 20208, 10, -3 },
{ 194901, 10, -4 },
{ 203867, 10, -4 },
{ 205606, 10, -4 },
{ 143012, 10, -4 },
{ 98214, 10, -4 },
{ 1497, 10, -2 },
{ 6301, 10, -3 },
{ 114499, 10, -4 },
{ 116238, 10, -4 },
{ 96875, 10, -4 },
{ 907, 10, -2 },
{ 112711, 10, -4 },
{ 105533, 10, -4 },
{ 532, 10, -2 },
{ 44947, 10, -4 },
{ 38468, 10, -4 },
{ 36729, 10, -4 },
{ 40256, 10, -4 },
{ 47434, 10, -4 },
{ 72536, 10, -4 },
{ 138268, 10, -4 },
{ 164375, 10, -4 },
{ 159701, 10, -4 },
{ 122314, 10, -4 },
{ 137326, 10, -4 },
{ 13594, 10, -3 },
{ 144597, 10, -4 },
{ 63394, 10, -4 },
{ 77119, 10, -4 },
{ 72423, 10, -4 },
{ 114214, 10, -4 },
{ 57748, 10, -4 },
{ 117941, 10, -4 },
{ 114686, 10, -4 },
{ 153051, 10, -4 },
{ 159856, 10, -4 },
{ 165386, 10, -4 },
{ 8924, 10, -3 },
{ 93937, 10, -4 },
{ 49684, 10, -4 },
{ 43751, 10, -4 },
{ 64427, 10, -4 },
{ 17852, 10, -3 },
{ 131457, 10, -4 },
{ 134712, 10, -4 },
{ 87324, 10, -4 },
{ 82628, 10, -4 },
{ 85048, 10, -4 },
{ 74827, 10, -4 },
{ 78189, 10, -4 },
{ 58819, 10, -4 },
{ 85719, 10, -4 },
{ 93972, 10, -4 },
{ 95873, 10, -4 },
{ 48709, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 135184, 10, -4 },
{ 141481, 10, -4 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 10882, 10, -3 },
{ 113171, 10, -4 },
{ 91597, 10, -4 },
{ 8527, 10, -3 }
},
y {
{ 19446, 10, -4 },
{ 12656, 10, -4 },
{ 44332, 10, -4 },
{ 32764, 10, -4 },
{ -1666, 10, -4 },
{ -8497, 10, -4 },
{ -5718, 10, -4 },
{ -19036, 10, -4 },
{ -14883, 10, -4 },
{ -26479, 10, -4 },
{ 28988, 10, -4 },
{ -53638, 10, -4 },
{ -1375, 10, -4 },
{ 17605, 10, -4 },
{ 12329, 10, -4 },
{ -13656, 10, -4 },
{ 928, 10, -4 },
{ 10117, 10, -4 },
{ -6717, 10, -4 },
{ -38047, 10, -4 },
{ -42399, 10, -4 },
{ -58266, 10, -4 },
{ 42159, 10, -4 },
{ 30769, 10, -4 },
{ 56154, 10, -4 },
{ 57994, 10, -4 },
{ 361, 10, -3 },
{ -3094, 10, -4 },
{ -12222, 10, -4 },
{ -1116, 10, -3 },
{ 27383, 10, -4 },
{ 13554, 10, -4 },
{ 1259, 10, -3 },
{ 28411, 10, -4 },
{ 19269, 10, -4 },
{ -3155, 10, -4 },
{ 2709, 10, -4 },
{ 7314, 10, -4 },
{ -13102, 10, -4 },
{ -3878, 10, -4 },
{ 13992, 10, -4 },
{ 22106, 10, -4 },
{ 23134, 10, -4 },
{ 1137, 10, -4 },
{ -5541, 10, -4 },
{ -14684, 10, -4 },
{ 14169, 10, -4 },
{ 34826, 10, -4 },
{ 8277, 10, -4 },
{ -17185, 10, -4 },
{ -2633, 10, -4 },
{ 174, 10, -4 },
{ -853, 10, -4 },
{ -18966, 10, -4 },
{ -4936, 10, -4 },
{ -21098, 10, -4 },
{ 24112, 10, -4 },
{ -30604, 10, -4 },
{ 9094, 10, -4 },
{ -27132, 10, -4 },
{ 28164, 10, -4 },
{ -32666, 10, -4 },
{ 14958, 10, -4 },
{ -42171, 10, -4 },
{ 38107, 10, -4 },
{ -43428, 10, -4 },
{ -35984, 10, -4 },
{ -53205, 10, -4 },
{ -45218, 10, -4 },
{ -50218, 10, -4 },
{ -5822, 10, -3 },
{ 24905, 10, -4 },
{ -55218, 10, -4 },
{ -51542, 10, -4 },
{ -40218, 10, -4 },
{ -60218, 10, -4 },
{ -45218, 10, -4 },
{ -55218, 10, -4 },
{ 52102, 10, -4 },
{ 6996, 10, -4 },
{ -6203, 10, -4 },
{ 1916, 10, -4 },
{ -18284, 10, -4 },
{ -14148, 10, -4 },
{ -11797, 10, -4 },
{ -1736, 10, -3 },
{ 25789, 10, -4 },
{ 7581, 10, -4 },
{ 8434, 10, -4 },
{ 30317, 10, -4 },
{ 34478, 10, -4 },
{ 14247, 10, -4 },
{ 2236, 10, -3 },
{ -6791, 10, -4 },
{ 3946, 10, -4 },
{ -19269, 10, -4 },
{ -7788, 10, -4 },
{ 897, 10, -3 },
{ 17083, 10, -4 },
{ 28306, 10, -4 },
{ 22765, 10, -4 },
{ 2504, 10, -3 },
{ 29201, 10, -4 },
{ 6147, 10, -4 },
{ 5294, 10, -4 },
{ -519, 10, -4 },
{ -8632, 10, -4 },
{ -16589, 10, -4 },
{ -2075, 10, -3 },
{ 17822, 10, -4 },
{ 7095, 10, -4 },
{ -17629, 10, -4 },
{ -11172, 10, -4 },
{ -702, 10, -3 },
{ -13944, 10, -4 },
{ -22602, 10, -4 },
{ -23988, 10, -4 },
{ 1377, 10, -3 },
{ 30131, 10, -4 },
{ 2369, 10, -3 },
{ -12884, 10, -4 },
{ -36497, 10, -4 },
{ 14672, 10, -4 },
{ 7396, 10, -4 },
{ -2777, 10, -3 },
{ -333, 10, -2 },
{ -26495, 10, -4 },
{ 22145, 10, -4 },
{ 28586, 10, -4 },
{ -26469, 10, -4 },
{ -31792, 10, -4 },
{ -4394, 10, -3 },
{ 48946, 10, -4 },
{ 9381, 10, -4 },
{ 16657, 10, -4 },
{ 44126, 10, -4 },
{ 37686, 10, -4 },
{ -37643, 10, -4 },
{ -51279, 10, -4 },
{ -58865, 10, -4 },
{ -50218, 10, -4 },
{ -6323, 10, -3 },
{ -62377, 10, -4 },
{ -37036, 10, -4 },
{ -64159, 10, -4 },
{ -34018, 10, -4 },
{ -66418, 10, -4 },
{ 36936, 10, -4 },
{ 28237, 10, -4 },
{ -42118, 10, -4 },
{ -58318, 10, -4 },
{ 62319, 10, -4 },
{ 52501, 10, -4 },
{ 64159, 10, -4 },
{ 55482, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
22,
22,
27,
31,
36,
38,
39,
40,
47,
53,
58,
64,
64,
66,
69,
69,
73,
75,
76,
77
},
aid2 {
70,
73,
32,
48,
17,
51,
54,
52,
18,
19,
20,
69,
70,
67,
73,
75,
76,
77,
78,
78
}
}
}
}
}
},
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 { 233, 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 13
},
{
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 10
},
{
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 24
},
{
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 '00000371F07FFC00000000000000000000000000000162C58B163000
0000000000005801F000001E00100800000D28C19E043FC8F3C99200A80335F77C008280213102
2008D9A1B864980A60F2C091B1946008649600D8C8079C9BC28E80000000000200000000000000
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)-1-[(2S)-1-[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-
5-guanidino-2-[[(2S)-1-[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-5-oxopyrrolidine-2-car
bonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]pyrrolidine-2-car
bonyl]amino]-5-oxo-pentanoyl]amino]-3-methyl-pentanoyl]pyrrolidine-2-carbonyl]
pyrrolidine-2-carboxylic 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)-1-[[(2S)-1-[(2S,3S)-2-[[(2S)-5-amino-2-[[[(2S)-1-[(2S
)-5-(diaminomethylideneamino)-2-[[[(2S)-1-[(2S)-3-(1H-indol-3-yl)-1-oxo-2-[[ox
o-[(2S)-5-oxo-2-pyrrolidinyl]methyl]amino]propyl]-2-pyrrolidinyl]-oxomethyl]am
ino]-1-oxopentyl]-2-pyrrolidinyl]-oxomethyl]amino]-1,5-dioxopentyl]amino]-3-me
thyl-1-oxopentyl]-2-pyrrolidinyl]-oxomethyl]-2-pyrrolidinecarboxylic 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)-1-[(2S)-1-[(2S,3S)-2-[[(2
S)-5-amino-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2
-[[(2S)-1-[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-5-oxopy
rrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]py
rrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]pyrrolidin
e-2-carbonyl]pyrrolidine-2-carboxylic 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)-1-[(2S)-1-[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-
5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-5-oxop
yrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]p
yrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]pyrrolidi
ne-2-carbonyl]pyrrolidine-2-carboxylic 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)-1-[(2S)-1-[(2S,3S)-2-[[(2S)-5-azanyl-2-[[(2S)-1-[(2S)
-5-[bis(azanyl)methylideneamino]-2-[[(2S)-1-[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-5
-oxidanylidenepyrrolidin-2-yl]carbonylamino]propanoyl]pyrrolidin-2-yl]carbonyl
amino]pentanoyl]pyrrolidin-2-yl]carbonylamino]-5-oxidanylidene-pentanoyl]amino
]-3-methyl-pentanoyl]pyrrolidin-2-yl]carbonylpyrrolidine-2-carboxylic 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)-1-[(2S)-1-[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-
5-guanidino-2-[[(2S)-1-[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-5-ketoprolyl]amino]pro
panoyl]prolyl]amino]pentanoyl]prolyl]amino]-5-keto-pentanoyl]amino]-3-methyl-p
entanoyl]prolyl]proline"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C53H76N14O12/c1-3-29(2)43(51(77)66-25-9-16-39(66)
50(76)67-26-10-17-40(67)52(78)79)63-45(71)34(18-20-41(54)68)60-46(72)37-14-7-2
3-64(37)48(74)35(13-6-22-57-53(55)56)61-47(73)38-15-8-24-65(38)49(75)36(62-44(
70)33-19-21-42(69)59-33)27-30-28-58-32-12-5-4-11-31(30)32/h4-5,11-12,28-29,33-
40,43,58H,3,6-10,13-27H2,1-2H3,(H2,54,68)(H,59,69)(H,60,72)(H,61,73)(H,62,70)(
H,63,71)(H,78,79)(H4,55,56,57)/t29-,33-,34-,35-,36-,37-,38-,39-,40-,43-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "UUUHXMGGBIUAPW-CSCXCSGISA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -9, 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 "1100.57671391"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C53H76N14O12"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "1101.3"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCC(C)C(C(=O)N1CCCC1C(=O)N2CCCC2C(=O)O)NC(=O)C(CCC(=O)N)NC
(=O)C3CCCN3C(=O)C(CCCN=C(N)N)NC(=O)C4CCCN4C(=O)C(CC5=CNC6=CC=CC=C65)NC(=O)C7CC
C(=O)N7"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC[C@H](C)[C@@H](C(=O)N1CCC[C@H]1C(=O)N2CCC[C@H]2C(=O)O)NC
(=O)[C@H](CCC(=O)N)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]4CCCN4C
(=O)[C@H](CC5=CNC6=CC=CC=C65)NC(=O)[C@@H]7CCC(=O)N7"
},
{
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 { 387, 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 "1100.57671391"
}
},
count {
heavy-atom 79,
atom-chiral 10,
atom-chiral-def 10,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}