PC-Compounds ::= {
{
id {
id cid 11094085
},
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
},
element {
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,
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
}
},
bonds {
aid1 {
1,
2,
3,
4,
4,
5,
6,
7,
7,
8,
8,
9,
10,
10,
11,
12,
13,
14,
15,
15,
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,
26,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
30,
31,
31,
31,
33,
33,
33,
34,
34,
34,
35,
35,
35,
38,
38,
38,
40,
40,
41,
41,
41,
42,
42,
42,
43,
43,
43,
44,
44,
44,
46,
46,
46,
46,
47,
47,
47,
48,
48,
49,
49,
49,
50,
50,
50,
51,
51,
51,
55,
57,
57,
58,
58
},
aid2 {
32,
36,
37,
40,
103,
39,
45,
52,
111,
53,
114,
52,
56,
115,
53,
54,
55,
56,
59,
116,
59,
27,
36,
65,
29,
39,
76,
30,
37,
79,
31,
45,
82,
32,
44,
85,
42,
55,
97,
54,
57,
108,
48,
109,
110,
58,
112,
113,
27,
28,
60,
61,
32,
62,
33,
34,
63,
35,
37,
64,
36,
40,
66,
38,
39,
67,
68,
69,
70,
71,
72,
73,
41,
74,
75,
43,
77,
78,
80,
81,
52,
83,
84,
45,
47,
86,
53,
87,
88,
51,
56,
89,
48,
49,
90,
91,
59,
92,
93,
54,
94,
50,
95,
96,
58,
98,
99,
100,
101,
102,
57,
104,
105,
106,
107
},
order {
double,
double,
double,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single,
double,
double,
double,
double,
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,
single
}
},
stereo {
tetrahedral {
center 27,
above 17,
top 26,
bottom 32,
below 62,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 29,
above 18,
top 35,
bottom 37,
below 64,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 30,
above 19,
top 40,
bottom 36,
below 66,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 31,
above 20,
top 38,
bottom 39,
below 67,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 42,
above 22,
top 47,
bottom 45,
below 86,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 44,
above 21,
top 51,
bottom 56,
below 89,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 48,
above 24,
top 46,
bottom 54,
below 94,
parity clockwise,
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
},
conformers {
{
x {
{ 155273, 10, -4 },
{ 146613, 10, -4 },
{ 111972, 10, -4 },
{ 111972, 10, -4 },
{ 120632, 10, -4 },
{ 85991, 10, -4 },
{ 137953, 10, -4 },
{ 68671, 10, -4 },
{ 146613, 10, -4 },
{ 189914, 10, -4 },
{ 77331, 10, -4 },
{ 5135, 10, -3 },
{ 77331, 10, -4 },
{ 181254, 10, -4 },
{ 111972, 10, -4 },
{ 94651, 10, -4 },
{ 137953, 10, -4 },
{ 111972, 10, -4 },
{ 129292, 10, -4 },
{ 103312, 10, -4 },
{ 163933, 10, -4 },
{ 85991, 10, -4 },
{ 6001, 10, -3 },
{ 3403, 10, -3 },
{ 25369, 10, -4 },
{ 146613, 10, -4 },
{ 146613, 10, -4 },
{ 137953, 10, -4 },
{ 120632, 10, -4 },
{ 129292, 10, -4 },
{ 103312, 10, -4 },
{ 155273, 10, -4 },
{ 137953, 10, -4 },
{ 129292, 10, -4 },
{ 129292, 10, -4 },
{ 137953, 10, -4 },
{ 120632, 10, -4 },
{ 94651, 10, -4 },
{ 111972, 10, -4 },
{ 120632, 10, -4 },
{ 129292, 10, -4 },
{ 94651, 10, -4 },
{ 85991, 10, -4 },
{ 172594, 10, -4 },
{ 94651, 10, -4 },
{ 4269, 10, -3 },
{ 103312, 10, -4 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 3403, 10, -3 },
{ 172594, 10, -4 },
{ 137953, 10, -4 },
{ 77331, 10, -4 },
{ 5135, 10, -3 },
{ 77331, 10, -4 },
{ 181254, 10, -4 },
{ 68671, 10, -4 },
{ 25369, 10, -4 },
{ 103312, 10, -4 },
{ 148733, 10, -4 },
{ 152719, 10, -4 },
{ 141244, 10, -4 },
{ 143322, 10, -4 },
{ 120632, 10, -4 },
{ 132583, 10, -4 },
{ 123923, 10, -4 },
{ 108681, 10, -4 },
{ 131753, 10, -4 },
{ 137953, 10, -4 },
{ 144153, 10, -4 },
{ 132392, 10, -4 },
{ 123923, 10, -4 },
{ 126192, 10, -4 },
{ 131413, 10, -4 },
{ 135398, 10, -4 },
{ 106603, 10, -4 },
{ 90666, 10, -4 },
{ 98637, 10, -4 },
{ 134662, 10, -4 },
{ 116647, 10, -4 },
{ 124617, 10, -4 },
{ 108681, 10, -4 },
{ 127172, 10, -4 },
{ 123187, 10, -4 },
{ 163933, 10, -4 },
{ 94651, 10, -4 },
{ 89976, 10, -4 },
{ 82006, 10, -4 },
{ 167224, 10, -4 },
{ 4481, 10, -3 },
{ 48796, 10, -4 },
{ 105432, 10, -4 },
{ 109417, 10, -4 },
{ 4269, 10, -3 },
{ 31909, 10, -4 },
{ 27924, 10, -4 },
{ 85991, 10, -4 },
{ 3615, 10, -3 },
{ 40135, 10, -4 },
{ 178794, 10, -4 },
{ 172594, 10, -4 },
{ 166394, 10, -4 },
{ 106603, 10, -4 },
{ 72656, 10, -4 },
{ 64685, 10, -4 },
{ 23249, 10, -4 },
{ 19264, 10, -4 },
{ 6001, 10, -3 },
{ 2866, 10, -3 },
{ 3403, 10, -3 },
{ 143322, 10, -4 },
{ 2, 10, 0 },
{ 30739, 10, -4 },
{ 63301, 10, -4 },
{ 195284, 10, -4 },
{ 111972, 10, -4 }
},
y {
{ -306, 10, -2 },
{ -256, 10, -2 },
{ -156, 10, -2 },
{ -256, 10, -2 },
{ 194, 10, -2 },
{ 294, 10, -2 },
{ 294, 10, -2 },
{ 194, 10, -2 },
{ 144, 10, -2 },
{ -406, 10, -2 },
{ 44, 10, -2 },
{ 594, 10, -2 },
{ 344, 10, -2 },
{ -556, 10, -2 },
{ 644, 10, -2 },
{ 644, 10, -2 },
{ -406, 10, -2 },
{ 44, 10, -2 },
{ -156, 10, -2 },
{ 294, 10, -2 },
{ -456, 10, -2 },
{ 494, 10, -2 },
{ 444, 10, -2 },
{ 494, 10, -2 },
{ 44, 10, -2 },
{ -556, 10, -2 },
{ -456, 10, -2 },
{ -606, 10, -2 },
{ -6, 10, -2 },
{ -256, 10, -2 },
{ 194, 10, -2 },
{ -406, 10, -2 },
{ -706, 10, -2 },
{ -556, 10, -2 },
{ 44, 10, -2 },
{ -306, 10, -2 },
{ -106, 10, -2 },
{ 144, 10, -2 },
{ 144, 10, -2 },
{ -306, 10, -2 },
{ 144, 10, -2 },
{ 444, 10, -2 },
{ 194, 10, -2 },
{ -406, 10, -2 },
{ 344, 10, -2 },
{ 344, 10, -2 },
{ 494, 10, -2 },
{ 444, 10, -2 },
{ 294, 10, -2 },
{ 194, 10, -2 },
{ -306, 10, -2 },
{ 194, 10, -2 },
{ 144, 10, -2 },
{ 494, 10, -2 },
{ 444, 10, -2 },
{ -456, 10, -2 },
{ 494, 10, -2 },
{ 144, 10, -2 },
{ 594, 10, -2 },
{ -61426, 10, -4 },
{ -54523, 10, -4 },
{ -487, 10, -2 },
{ -637, 10, -2 },
{ 56, 10, -2 },
{ -437, 10, -2 },
{ -225, 10, -2 },
{ 225, 10, -2 },
{ -706, 10, -2 },
{ -768, 10, -2 },
{ -706, 10, -2 },
{ -50231, 10, -4 },
{ -525, 10, -2 },
{ -60969, 10, -4 },
{ -1426, 10, -4 },
{ 5477, 10, -4 },
{ 13, 10, -2 },
{ 9651, 10, -4 },
{ 9651, 10, -4 },
{ -125, 10, -2 },
{ -3535, 10, -3 },
{ -3535, 10, -3 },
{ 325, 10, -2 },
{ 20226, 10, -4 },
{ 13323, 10, -4 },
{ -518, 10, -2 },
{ 506, 10, -2 },
{ 2415, 10, -3 },
{ 2415, 10, -3 },
{ -375, 10, -2 },
{ 28574, 10, -4 },
{ 35477, 10, -4 },
{ 43574, 10, -4 },
{ 50477, 10, -4 },
{ 506, 10, -2 },
{ 35226, 10, -4 },
{ 28323, 10, -4 },
{ 556, 10, -2 },
{ 13574, 10, -4 },
{ 20477, 10, -4 },
{ -306, 10, -2 },
{ -244, 10, -2 },
{ -306, 10, -2 },
{ -287, 10, -2 },
{ 5415, 10, -3 },
{ 5415, 10, -3 },
{ 20226, 10, -4 },
{ 13323, 10, -4 },
{ 382, 10, -2 },
{ 463, 10, -2 },
{ 556, 10, -2 },
{ 325, 10, -2 },
{ 13, 10, -2 },
{ 13, 10, -2 },
{ 163, 10, -2 },
{ -437, 10, -2 },
{ 706, 10, -2 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-down
},
aid1 {
27,
29,
30,
31,
42,
44,
48
},
aid2 {
17,
18,
19,
20,
22,
21,
24
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 151, 10, 1 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 18
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 14
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 30
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371F07FFE000000000000000000000000000000000000000000
00000000000000000000001E00100800000D28E18006020802C002000800019018000000000000
0000008188000002501E008020144000063600900001BF1F020C00000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(4S)-4-[[(2S)-4-carboxy-2-[[(2S)-3-carboxy-2-[[2-[[(2S)-2,
6-diaminohexanoyl]amino]acetyl]amino]propanoyl]amino]butanoyl]amino]-5-[[(1S)-
2-[[(1S)-1-[[(1S)-1-carboxyethyl]carbamoyl]-3-methyl-butyl]amino]-1-(hydroxyme
thyl)-2-oxo-ethyl]amino]-5-oxo-pentanoic acid"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(4S)-4-[[(2S)-4-carboxy-2-[[(2S)-3-carboxy-2-[[2-[[(2S)-2,
6-diamino-1-oxohexyl]amino]-1-oxoethyl]amino]-1-oxopropyl]amino]-1-oxobutyl]am
ino]-5-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-4-methyl-1-oxopentan-2-y
l]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(4S)-4-[[(2S)-4-carboxy-2-[[(2S)-3-ca
rboxy-2-[[2-[[(2S)-2,6-diaminohexanoyl]amino]acetyl]amino]propanoyl]ami
no]butanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxyet
hyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-
5-oxopentanoic acid"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(4S)-4-[[(2S)-4-carboxy-2-[[(2S)-3-carboxy-2-[[2-[[(2S)-2,
6-diaminohexanoyl]amino]acetyl]amino]propanoyl]amino]butanoyl]amino]-5-[[(2S)-
1-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hyd
roxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(4S)-4-[[(2S)-2-[[(2S)-2-[2-[[(2S)-2,6-bis(azanyl)hexanoyl
]amino]ethanoylamino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-5-oxidanyl-5-
oxidanylidene-pentanoyl]amino]-5-[[(2S)-1-[[(2S)-4-methyl-1-oxidanylidene-1-[[
(2S)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]pentan-2-yl]amino]-3-oxidany
l-1-oxidanylidene-propan-2-yl]amino]-5-oxidanylidene-pentanoic acid"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(4S)-4-[[(2S)-4-carboxy-2-[[(2S)-3-carboxy-2-[[2-[[(2S)-2,
6-diaminohexanoyl]amino]acetyl]amino]propanoyl]amino]butanoyl]amino]-5-[[(1S)-
2-[[(1S)-1-[[(1S)-1-carboxyethyl]carbamoyl]-3-methyl-butyl]amino]-2-keto-1-met
hylol-ethyl]amino]-5-keto-valeric acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C34H57N9O16/c1-16(2)12-21(31(55)38-17(3)34(58)59)
42-33(57)23(15-44)43-30(54)20(8-10-26(48)49)40-29(53)19(7-9-25(46)47)41-32(56)
22(13-27(50)51)39-24(45)14-37-28(52)18(36)6-4-5-11-35/h16-23,44H,4-15,35-36H2,
1-3H3,(H,37,52)(H,38,55)(H,39,45)(H,40,53)(H,41,56)(H,42,57)(H,43,54)(H,46,47)
(H,48,49)(H,50,51)(H,58,59)/t17-,18-,19-,20-,21-,22-,23-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "JYGRAOYMDDFOSM-FQJIPJFPSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { -93, 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 "847.39232676"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C34H57N9O16"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "847.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(C)CC(C(=O)NC(C)C(=O)O)NC(=O)C(CO)NC(=O)C(CCC(=O)O)NC(=O
)C(CCC(=O)O)NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CCCCN)N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C[C@@H](C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@
H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCCN)N"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 425, 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 "847.39232676"
}
},
count {
heavy-atom 59,
atom-chiral 7,
atom-chiral-def 7,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}