PC-Compounds ::= {
{
id {
id cid 53374835
},
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
},
element {
o,
o,
o,
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,
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
}
},
bonds {
aid1 {
1,
2,
2,
3,
4,
5,
6,
7,
8,
8,
9,
9,
10,
11,
11,
12,
13,
14,
14,
15,
16,
16,
17,
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,
34,
34,
34,
35,
35,
36,
36,
36,
37,
37,
37,
40,
41,
41,
41,
42,
43,
43,
44,
44,
44,
46,
46,
46,
47,
47,
49,
49,
50,
50,
50,
51,
51,
52,
52,
52,
53,
53,
55,
55,
55,
56,
57,
57,
58,
58,
58,
59,
60,
60,
62,
62,
63,
63,
64,
64,
65,
65,
67,
67,
68,
68,
69,
69,
69,
71,
71,
72,
72,
74,
74,
75,
75,
76,
76,
76,
78,
80,
81,
81
},
aid2 {
38,
43,
125,
39,
45,
48,
54,
56,
62,
135,
63,
136,
61,
66,
137,
66,
70,
77,
140,
73,
79,
143,
79,
80,
31,
39,
86,
40,
42,
95,
36,
45,
96,
38,
46,
97,
34,
56,
98,
37,
54,
101,
48,
50,
105,
60,
61,
118,
52,
70,
117,
69,
80,
134,
73,
138,
139,
81,
144,
145,
32,
38,
82,
33,
83,
84,
35,
42,
39,
41,
85,
40,
47,
43,
48,
87,
44,
45,
88,
51,
49,
89,
90,
91,
55,
92,
53,
93,
94,
58,
66,
99,
57,
100,
64,
65,
61,
62,
102,
59,
103,
54,
63,
104,
67,
68,
106,
107,
108,
60,
59,
109,
73,
110,
111,
112,
113,
114,
115,
116,
119,
120,
71,
121,
72,
122,
74,
123,
75,
124,
70,
76,
126,
77,
127,
77,
128,
78,
129,
78,
130,
79,
131,
132,
133,
81,
141,
142
},
order {
double,
single,
single,
double,
double,
double,
double,
double,
single,
single,
single,
single,
double,
single,
single,
double,
double,
single,
single,
double,
single,
single,
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,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
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,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 31,
above 19,
top 32,
bottom 38,
below 82,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 34,
above 23,
top 41,
bottom 39,
below 85,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 36,
above 21,
top 43,
bottom 48,
below 87,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 37,
above 24,
top 44,
bottom 45,
below 88,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 43,
above 2,
top 36,
bottom 55,
below 92,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 46,
above 22,
top 58,
bottom 66,
below 99,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 50,
above 25,
top 62,
bottom 61,
below 102,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 52,
above 27,
top 63,
bottom 54,
below 104,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 69,
above 28,
top 76,
bottom 70,
below 126,
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
},
conformers {
{
x {
{ 69327, 10, -4 },
{ 146603, 10, -4 },
{ 96647, 10, -4 },
{ 119282, 10, -4 },
{ 146603, 10, -4 },
{ 91962, 10, -4 },
{ 123968, 10, -4 },
{ 168609, 10, -4 },
{ 91962, 10, -4 },
{ 151288, 10, -4 },
{ 33346, 10, -4 },
{ 42006, 10, -4 },
{ 64641, 10, -4 },
{ 70667, 10, -4 },
{ 33346, 10, -4 },
{ 64641, 10, -4 },
{ 73301, 10, -4 },
{ 3732, 10, -3 },
{ 86647, 10, -4 },
{ 53578, 10, -4 },
{ 129282, 10, -4 },
{ 59327, 10, -4 },
{ 113968, 10, -4 },
{ 101962, 10, -4 },
{ 168609, 10, -4 },
{ 141288, 10, -4 },
{ 74641, 10, -4 },
{ 4732, 10, -3 },
{ 42006, 10, -4 },
{ 2, 10, 0 },
{ 77987, 10, -4 },
{ 77987, 10, -4 },
{ 69327, 10, -4 },
{ 105308, 10, -4 },
{ 68296, 10, -4 },
{ 137942, 10, -4 },
{ 110622, 10, -4 },
{ 69327, 10, -4 },
{ 96647, 10, -4 },
{ 58511, 10, -4 },
{ 105308, 10, -4 },
{ 60249, 10, -4 },
{ 137942, 10, -4 },
{ 110622, 10, -4 },
{ 119282, 10, -4 },
{ 50667, 10, -4 },
{ 74975, 10, -4 },
{ 146603, 10, -4 },
{ 96647, 10, -4 },
{ 159949, 10, -4 },
{ 55405, 10, -4 },
{ 83301, 10, -4 },
{ 119282, 10, -4 },
{ 91962, 10, -4 },
{ 129282, 10, -4 },
{ 123968, 10, -4 },
{ 71868, 10, -4 },
{ 50667, 10, -4 },
{ 62083, 10, -4 },
{ 132628, 10, -4 },
{ 151288, 10, -4 },
{ 159949, 10, -4 },
{ 83301, 10, -4 },
{ 87987, 10, -4 },
{ 96647, 10, -4 },
{ 42006, 10, -4 },
{ 127942, 10, -4 },
{ 119282, 10, -4 },
{ 55981, 10, -4 },
{ 64641, 10, -4 },
{ 79327, 10, -4 },
{ 87987, 10, -4 },
{ 42006, 10, -4 },
{ 136603, 10, -4 },
{ 127942, 10, -4 },
{ 55981, 10, -4 },
{ 79327, 10, -4 },
{ 136603, 10, -4 },
{ 64641, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 83356, 10, -4 },
{ 80108, 10, -4 },
{ 84093, 10, -4 },
{ 110677, 10, -4 },
{ 92017, 10, -4 },
{ 132573, 10, -4 },
{ 105252, 10, -4 },
{ 111413, 10, -4 },
{ 107428, 10, -4 },
{ 5897, 10, -3 },
{ 137942, 10, -4 },
{ 104516, 10, -4 },
{ 108501, 10, -4 },
{ 47415, 10, -4 },
{ 134651, 10, -4 },
{ 64696, 10, -4 },
{ 119337, 10, -4 },
{ 56036, 10, -4 },
{ 81042, 10, -4 },
{ 107331, 10, -4 },
{ 165318, 10, -4 },
{ 49338, 10, -4 },
{ 77932, 10, -4 },
{ 173978, 10, -4 },
{ 132382, 10, -4 },
{ 123913, 10, -4 },
{ 126182, 10, -4 },
{ 76009, 10, -4 },
{ 56772, 10, -4 },
{ 52787, 10, -4 },
{ 60157, 10, -4 },
{ 128643, 10, -4 },
{ 136613, 10, -4 },
{ 157828, 10, -4 },
{ 153843, 10, -4 },
{ 8001, 10, -3 },
{ 146658, 10, -4 },
{ 81181, 10, -4 },
{ 77195, 10, -4 },
{ 87987, 10, -4 },
{ 102017, 10, -4 },
{ 127942, 10, -4 },
{ 113913, 10, -4 },
{ 146603, 10, -4 },
{ 50611, 10, -4 },
{ 73958, 10, -4 },
{ 87987, 10, -4 },
{ 141972, 10, -4 },
{ 127942, 10, -4 },
{ 49875, 10, -4 },
{ 5386, 10, -3 },
{ 141972, 10, -4 },
{ 5269, 10, -3 },
{ 168609, 10, -4 },
{ 91962, 10, -4 },
{ 27977, 10, -4 },
{ 36637, 10, -4 },
{ 47376, 10, -4 },
{ 70667, 10, -4 },
{ 32646, 10, -4 },
{ 24675, 10, -4 },
{ 59272, 10, -4 },
{ 2, 10, 0 },
{ 25369, 10, -4 }
},
y {
{ 444, 10, -2 },
{ -206, 10, -2 },
{ 194, 10, -2 },
{ -256, 10, -2 },
{ -506, 10, -2 },
{ -506, 10, -2 },
{ 444, 10, -2 },
{ 494, 10, -2 },
{ -206, 10, -2 },
{ 194, 10, -2 },
{ 344, 10, -2 },
{ 194, 10, -2 },
{ -256, 10, -2 },
{ 644, 10, -2 },
{ 444, 10, -2 },
{ -656, 10, -2 },
{ -506, 10, -2 },
{ -506, 10, -2 },
{ 344, 10, -2 },
{ 11081, 10, -4 },
{ -406, 10, -2 },
{ 294, 10, -2 },
{ 294, 10, -2 },
{ -356, 10, -2 },
{ 294, 10, -2 },
{ 344, 10, -2 },
{ -406, 10, -2 },
{ -356, 10, -2 },
{ 594, 10, -2 },
{ -406, 10, -2 },
{ 294, 10, -2 },
{ 194, 10, -2 },
{ 144, 10, -2 },
{ 344, 10, -2 },
{ 4513, 10, -4 },
{ -356, 10, -2 },
{ -406, 10, -2 },
{ 344, 10, -2 },
{ 294, 10, -2 },
{ 2451, 10, -4 },
{ 444, 10, -2 },
{ 18451, 10, -4 },
{ -256, 10, -2 },
{ -506, 10, -2 },
{ -356, 10, -2 },
{ 344, 10, -2 },
{ -293, 10, -3 },
{ -406, 10, -2 },
{ 494, 10, -2 },
{ 344, 10, -2 },
{ -7055, 10, -4 },
{ -356, 10, -2 },
{ -556, 10, -2 },
{ -406, 10, -2 },
{ -206, 10, -2 },
{ 344, 10, -2 },
{ -12435, 10, -4 },
{ 444, 10, -2 },
{ -14498, 10, -4 },
{ 294, 10, -2 },
{ 294, 10, -2 },
{ 444, 10, -2 },
{ -256, 10, -2 },
{ 444, 10, -2 },
{ 594, 10, -2 },
{ 294, 10, -2 },
{ -506, 10, -2 },
{ -656, 10, -2 },
{ -406, 10, -2 },
{ -356, 10, -2 },
{ 494, 10, -2 },
{ 644, 10, -2 },
{ 494, 10, -2 },
{ -556, 10, -2 },
{ -706, 10, -2 },
{ -506, 10, -2 },
{ 594, 10, -2 },
{ -656, 10, -2 },
{ -556, 10, -2 },
{ -406, 10, -2 },
{ -356, 10, -2 },
{ 263, 10, -2 },
{ 13574, 10, -4 },
{ 20477, 10, -4 },
{ 375, 10, -2 },
{ 375, 10, -2 },
{ -325, 10, -2 },
{ -437, 10, -2 },
{ 43323, 10, -4 },
{ 50226, 10, -4 },
{ 24518, 10, -4 },
{ -194, 10, -2 },
{ -49523, 10, -4 },
{ -56426, 10, -4 },
{ 1175, 10, -3 },
{ -437, 10, -2 },
{ 263, 10, -2 },
{ 263, 10, -2 },
{ 375, 10, -2 },
{ -1652, 10, -4 },
{ -325, 10, -2 },
{ 375, 10, -2 },
{ -8333, 10, -4 },
{ -325, 10, -2 },
{ 263, 10, -2 },
{ -15231, 10, -4 },
{ -175, 10, -2 },
{ -25969, 10, -4 },
{ -1705, 10, -3 },
{ 43323, 10, -4 },
{ 50226, 10, -4 },
{ -20391, 10, -4 },
{ 24651, 10, -4 },
{ 24651, 10, -4 },
{ 50226, 10, -4 },
{ 43323, 10, -4 },
{ -437, 10, -2 },
{ 375, 10, -2 },
{ -19774, 10, -4 },
{ -26677, 10, -4 },
{ 382, 10, -2 },
{ 625, 10, -2 },
{ -444, 10, -2 },
{ -687, 10, -2 },
{ -144, 10, -2 },
{ -437, 10, -2 },
{ 463, 10, -2 },
{ 706, 10, -2 },
{ -525, 10, -2 },
{ -768, 10, -2 },
{ -49523, 10, -4 },
{ -56426, 10, -4 },
{ -687, 10, -2 },
{ -325, 10, -2 },
{ 556, 10, -2 },
{ -144, 10, -2 },
{ 313, 10, -2 },
{ 625, 10, -2 },
{ 625, 10, -2 },
{ 706, 10, -2 },
{ -3085, 10, -3 },
{ -3085, 10, -3 },
{ -687, 10, -2 },
{ -468, 10, -2 },
{ -375, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
wedge-up,
wedge-down,
aromatic,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
20,
20,
31,
33,
33,
34,
35,
35,
36,
37,
40,
43,
46,
47,
49,
49,
50,
51,
52,
53,
53,
57,
64,
65,
67,
68,
69,
71,
72,
74,
75
},
aid2 {
40,
42,
19,
35,
42,
23,
40,
47,
21,
24,
51,
2,
22,
57,
64,
65,
25,
59,
27,
67,
68,
59,
71,
72,
74,
75,
28,
77,
77,
78,
78
}
}
}
}
}
},
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 { 221, 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 19
},
{
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 32
},
{
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 '00000371F07FFE000000000000000000000000000001600000003060
C000000000005801F400001E00100800000C3CE19E063ECEF2C99200A80335F75C008280203122
2008D9A1BE6C980A76FEC2D1B394700866F611D8D807BFC9E08EA0000000000200004000000000
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)-4-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S,3R)-2-
[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-carboxy-propanoyl]amino]-3
-hydroxy-propanoyl]amino]-3-phenyl-propanoyl]amino]-3-hydroxy-butanoyl]amino]-
3-hydroxy-propanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-
(1H-indol-3-yl)propanoyl]amino]-4-oxo-butanoic acid"
},
{
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)-4-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S,3R)-2-
[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-amino-1-oxoethyl)amino]-3-carboxy-1-oxopropyl]a
mino]-3-hydroxy-1-oxopropyl]amino]-1-oxo-3-phenylpropyl]amino]-3-hydroxy-1-oxo
butyl]amino]-3-hydroxy-1-oxopropyl]amino]-1-oxoethyl]amino]-3-(4-hydroxyphenyl
)-1-oxopropyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-4-oxobutanoic acid"
},
{
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)-4-amino-2-[[(2S)-2-[[(2S)-2-[[2-
[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2
S)-2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoy
l]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]
amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-y
l)propanoyl]amino]-4-oxobutanoic acid"
},
{
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)-4-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S,3R)-2-
[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]amino]-3-
hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hy
droxypropanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-i
ndol-3-yl)propanoyl]amino]-4-oxobutanoic acid"
},
{
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)-4-azanyl-2-[[(2S)-2-[[(2S)-2-[2-[[(2S)-2-[[(2S,3R)-2-
[[(2S)-2-[[(2S)-2-[[(2S)-2-(2-azanylethanoylamino)-4-oxidanyl-4-oxidanylidene-
butanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-phenyl-propanoyl]amino]-3-oxidan
yl-butanoyl]amino]-3-oxidanyl-propanoyl]amino]ethanoylamino]-3-(4-hydroxypheny
l)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxidanylidene-butanoic
acid"
},
{
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)-4-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S,3R)-2-
[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-(glycylamino)propanoyl]amino]-3-hydroxy-p
ropanoyl]amino]-3-phenyl-propanoyl]amino]-3-hydroxy-butanoyl]amino]-3-hydroxy-
propanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-
3-yl)propanoyl]amino]-4-keto-butyric acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C51H64N12O18/c1-25(66)43(63-48(77)33(15-26-7-3-2-
4-8-26)58-49(78)38(24-65)61-47(76)35(19-42(71)72)56-40(69)20-52)50(79)62-37(23
-64)44(73)55-22-41(70)57-32(16-27-11-13-29(67)14-12-27)45(74)59-34(46(75)60-36
(51(80)81)18-39(53)68)17-28-21-54-31-10-6-5-9-30(28)31/h2-14,21,25,32-38,43,54
,64-67H,15-20,22-24,52H2,1H3,(H2,53,68)(H,55,73)(H,56,69)(H,57,70)(H,58,78)(H,
59,74)(H,60,75)(H,61,76)(H,62,79)(H,63,77)(H,71,72)(H,80,81)/t25-,32+,33+,34+,
35+,36+,37+,38+,43+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "IBBCDRCKGIIDCT-UUTOMWHPSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -66, 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 "1132.44615324"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C51H64N12O18"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1133.1"
},
{
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(C(=O)NC(CO)C(=O)NCC(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CC2
=CNC3=CC=CC=C32)C(=O)NC(CC(=O)N)C(=O)O)NC(=O)C(CC4=CC=CC=C4)NC(=O)C(CO)NC(=O)C
(CC(=O)O)NC(=O)CN)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C[C@H]([C@@H](C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CC1=CC=C
(C=C1)O)C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)N[C@@H](CC(=O)N)C(=O)O)NC(=O)[C@H
](CC4=CC=CC=C4)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)CN)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 502, 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 "1132.44615324"
}
},
count {
heavy-atom 81,
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
}
}
}