PC-Compounds ::= {
{
id {
id cid 16760127
},
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
},
element {
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
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,
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,
6,
7,
8,
9,
10,
11,
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,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
30,
34,
34,
34,
35,
35,
35,
36,
36,
36,
37,
37,
37,
39,
39,
39,
40,
40,
40,
41,
41,
41,
42,
42,
43,
43,
43,
44,
44,
44,
45,
45,
45,
48,
48,
48,
49,
49,
49,
52,
52,
52
},
aid2 {
32,
31,
33,
38,
46,
50,
105,
47,
50,
51,
53,
54,
110,
54,
23,
31,
65,
26,
32,
68,
25,
38,
69,
33,
41,
83,
34,
46,
85,
42,
97,
98,
45,
101,
102,
47,
103,
104,
51,
106,
107,
53,
108,
109,
24,
33,
55,
27,
56,
57,
28,
32,
58,
30,
31,
59,
36,
37,
60,
29,
61,
62,
35,
63,
64,
39,
66,
67,
38,
40,
70,
42,
71,
72,
73,
74,
75,
76,
77,
78,
47,
79,
80,
44,
81,
82,
43,
50,
84,
86,
87,
48,
88,
89,
51,
90,
91,
46,
49,
92,
53,
93,
94,
52,
95,
96,
54,
99,
100
},
order {
double,
double,
double,
double,
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,
single
}
},
stereo {
tetrahedral {
center 23,
above 13,
top 24,
bottom 33,
below 55,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 15,
top 28,
bottom 32,
below 58,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 14,
top 30,
bottom 31,
below 59,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 34,
above 17,
top 40,
bottom 38,
below 70,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 41,
above 16,
top 43,
bottom 50,
below 84,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 45,
above 19,
top 49,
bottom 46,
below 92,
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
},
conformers {
{
x {
{ 115991, 10, -4 },
{ 88671, 10, -4 },
{ 6135, 10, -3 },
{ 143312, 10, -4 },
{ 138626, 10, -4 },
{ 25369, 10, -4 },
{ 97331, 10, -4 },
{ 3403, 10, -3 },
{ 151972, 10, -4 },
{ 4269, 10, -3 },
{ 147286, 10, -4 },
{ 129965, 10, -4 },
{ 78671, 10, -4 },
{ 105991, 10, -4 },
{ 133312, 10, -4 },
{ 5135, 10, -3 },
{ 160632, 10, -4 },
{ 107331, 10, -4 },
{ 121305, 10, -4 },
{ 8001, 10, -3 },
{ 169292, 10, -4 },
{ 25369, 10, -4 },
{ 7001, 10, -3 },
{ 7001, 10, -3 },
{ 124651, 10, -4 },
{ 97331, 10, -4 },
{ 6135, 10, -3 },
{ 124651, 10, -4 },
{ 115991, 10, -4 },
{ 97331, 10, -4 },
{ 88671, 10, -4 },
{ 115991, 10, -4 },
{ 6135, 10, -3 },
{ 151972, 10, -4 },
{ 115991, 10, -4 },
{ 6135, 10, -3 },
{ 5269, 10, -3 },
{ 143312, 10, -4 },
{ 88671, 10, -4 },
{ 151972, 10, -4 },
{ 4269, 10, -3 },
{ 107331, 10, -4 },
{ 4269, 10, -3 },
{ 160632, 10, -4 },
{ 129965, 10, -4 },
{ 138626, 10, -4 },
{ 88671, 10, -4 },
{ 3403, 10, -3 },
{ 129965, 10, -4 },
{ 3403, 10, -3 },
{ 160632, 10, -4 },
{ 138626, 10, -4 },
{ 3403, 10, -3 },
{ 138626, 10, -4 },
{ 7538, 10, -3 },
{ 72131, 10, -4 },
{ 76116, 10, -4 },
{ 130021, 10, -4 },
{ 1027, 10, -2 },
{ 55981, 10, -4 },
{ 126772, 10, -4 },
{ 130757, 10, -4 },
{ 113871, 10, -4 },
{ 109885, 10, -4 },
{ 8404, 10, -3 },
{ 103437, 10, -4 },
{ 99451, 10, -4 },
{ 11136, 10, -3 },
{ 138681, 10, -4 },
{ 157341, 10, -4 },
{ 118112, 10, -4 },
{ 122097, 10, -4 },
{ 5515, 10, -3 },
{ 6135, 10, -3 },
{ 6755, 10, -3 },
{ 5579, 10, -3 },
{ 4732, 10, -3 },
{ 4959, 10, -3 },
{ 82565, 10, -4 },
{ 8655, 10, -3 },
{ 149851, 10, -4 },
{ 145866, 10, -4 },
{ 5672, 10, -3 },
{ 48059, 10, -4 },
{ 166001, 10, -4 },
{ 10521, 10, -3 },
{ 101225, 10, -4 },
{ 48796, 10, -4 },
{ 4481, 10, -3 },
{ 162753, 10, -4 },
{ 166738, 10, -4 },
{ 124596, 10, -4 },
{ 27924, 10, -4 },
{ 31909, 10, -4 },
{ 127845, 10, -4 },
{ 12386, 10, -3 },
{ 101962, 10, -4 },
{ 1127, 10, -2 },
{ 140746, 10, -4 },
{ 144732, 10, -4 },
{ 121305, 10, -4 },
{ 126675, 10, -4 },
{ 8001, 10, -3 },
{ 74641, 10, -4 },
{ 2, 10, 0 },
{ 169292, 10, -4 },
{ 174662, 10, -4 },
{ 25369, 10, -4 },
{ 2, 10, 0 },
{ 152655, 10, -4 }
},
y {
{ 344, 10, -2 },
{ 94, 10, -2 },
{ 344, 10, -2 },
{ 94, 10, -2 },
{ -606, 10, -2 },
{ 244, 10, -2 },
{ 544, 10, -2 },
{ 94, 10, -2 },
{ 544, 10, -2 },
{ 544, 10, -2 },
{ -156, 10, -2 },
{ -156, 10, -2 },
{ 244, 10, -2 },
{ 194, 10, -2 },
{ 244, 10, -2 },
{ 194, 10, -2 },
{ 194, 10, -2 },
{ -206, 10, -2 },
{ -506, 10, -2 },
{ 544, 10, -2 },
{ 544, 10, -2 },
{ 544, 10, -2 },
{ 194, 10, -2 },
{ 94, 10, -2 },
{ 194, 10, -2 },
{ 244, 10, -2 },
{ 44, 10, -2 },
{ 94, 10, -2 },
{ 44, 10, -2 },
{ 344, 10, -2 },
{ 194, 10, -2 },
{ 244, 10, -2 },
{ 244, 10, -2 },
{ 244, 10, -2 },
{ -56, 10, -2 },
{ -56, 10, -2 },
{ 94, 10, -2 },
{ 194, 10, -2 },
{ 394, 10, -2 },
{ 344, 10, -2 },
{ 244, 10, -2 },
{ -106, 10, -2 },
{ 344, 10, -2 },
{ 394, 10, -2 },
{ -456, 10, -2 },
{ -506, 10, -2 },
{ 494, 10, -2 },
{ 394, 10, -2 },
{ -356, 10, -2 },
{ 194, 10, -2 },
{ 494, 10, -2 },
{ -306, 10, -2 },
{ 494, 10, -2 },
{ -206, 10, -2 },
{ 163, 10, -2 },
{ 3574, 10, -4 },
{ 10477, 10, -4 },
{ 163, 10, -2 },
{ 275, 10, -2 },
{ 13, 10, -2 },
{ 3574, 10, -4 },
{ 10477, 10, -4 },
{ 10226, 10, -4 },
{ 3323, 10, -4 },
{ 275, 10, -2 },
{ 33323, 10, -4 },
{ 40226, 10, -4 },
{ 163, 10, -2 },
{ 275, 10, -2 },
{ 275, 10, -2 },
{ -11426, 10, -4 },
{ -4523, 10, -4 },
{ -56, 10, -2 },
{ -118, 10, -2 },
{ -56, 10, -2 },
{ 14769, 10, -4 },
{ 125, 10, -2 },
{ 4031, 10, -4 },
{ 40477, 10, -4 },
{ 33574, 10, -4 },
{ 40226, 10, -4 },
{ 33323, 10, -4 },
{ 163, 10, -2 },
{ 275, 10, -2 },
{ 163, 10, -2 },
{ -4774, 10, -4 },
{ -11677, 10, -4 },
{ 33323, 10, -4 },
{ 40226, 10, -4 },
{ 33574, 10, -4 },
{ 40477, 10, -4 },
{ -425, 10, -2 },
{ 40477, 10, -4 },
{ 33574, 10, -4 },
{ -29774, 10, -4 },
{ -36677, 10, -4 },
{ -237, 10, -2 },
{ -237, 10, -2 },
{ -36426, 10, -4 },
{ -29523, 10, -4 },
{ -568, 10, -2 },
{ -475, 10, -2 },
{ 606, 10, -2 },
{ 513, 10, -2 },
{ 213, 10, -2 },
{ 606, 10, -2 },
{ 513, 10, -2 },
{ 606, 10, -2 },
{ 513, 10, -2 },
{ -187, 10, -2 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-up
},
aid1 {
23,
25,
26,
34,
41,
45
},
aid2 {
13,
15,
14,
17,
16,
19
}
}
}
}
}
},
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 { 135, 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 14
},
{
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 12
},
{
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 29
},
{
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 '00000371F07FFC000000000000000000000000000000000000000000
00000000000000000000001E00100800000D28C18004020802C002000800019018000000000000
00000081880000024012008020144000041600900001BC1F020C00000000000000000000000000
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-amino-5-[[(1S)-4-amino-1-[[(1S)-5-amino-1-[[(1S)-4-
amino-1-[[(1S)-1-[[(1S)-4-amino-1-carboxy-4-oxo-butyl]carbamoyl]-3-methyl-buty
l]carbamoyl]-4-oxo-butyl]carbamoyl]pentyl]carbamoyl]-4-oxo-butyl]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-amino-5-[[(2S)-5-amino-1-[[(2S)-6-amino-1-[[(2S)-5-
amino-1-[[(2S)-1-[[(1S)-4-amino-1-carboxy-4-oxobutyl]amino]-4-methyl-1-oxopent
an-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1,5-dioxopen
tan-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-amino-5-[[(2S)-5-amino-1-[[(2S
)-6-amino-1-[[(2S)-5-amino-1-[[(2S)-1-[[(1S)-4-amino-1-ca
rboxy-4-oxobutyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]
amino]-1-oxohexan-2-yl]amino]-1,5-dioxopentan-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-amino-5-[[(2S)-5-amino-1-[[(2S)-6-amino-1-[[(2S)-5-
amino-1-[[(2S)-1-[[(1S)-4-amino-1-carboxy-4-oxobutyl]amino]-4-methyl-1-oxopent
an-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1,5-dioxopen
tan-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-azanyl-5-[[(2S)-5-azanyl-1-[[(2S)-6-azanyl-1-[[(2S)
-5-azanyl-1-[[(2S)-1-[[(2S)-5-azanyl-1-oxidanyl-1,5-bis(oxidanylidene)pentan-2
-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-1,5-bis(oxidanylidene)p
entan-2-yl]amino]-1-oxidanylidene-hexan-2-yl]amino]-1,5-bis(oxidanylidene)pent
an-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-amino-5-[[(1S)-4-amino-1-[[(1S)-5-amino-1-[[(1S)-4-
amino-1-[[(1S)-1-[[(1S)-4-amino-1-carboxy-4-keto-butyl]carbamoyl]-3-methyl-but
yl]carbamoyl]-4-keto-butyl]carbamoyl]pentyl]carbamoyl]-4-keto-butyl]amino]-5-k
eto-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/C32H56N10O12/c1-16(2)15-22(31(52)41-21(32(53)54)9
-12-25(37)45)42-30(51)20(8-11-24(36)44)40-28(49)18(5-3-4-14-33)39-29(50)19(7-1
0-23(35)43)38-27(48)17(34)6-13-26(46)47/h16-22H,3-15,33-34H2,1-2H3,(H2,35,43)(
H2,36,44)(H2,37,45)(H,38,48)(H,39,50)(H,40,49)(H,41,52)(H,42,51)(H,46,47)(H,53
,54)/t17-,18-,19-,20-,21-,22-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "LEGODIOSYOMRCQ-WLNPFYQQSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { -95, 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 "772.40791726"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C32H56N10O12"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "772.8"
},
{
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(CCC(=O)N)C(=O)O)NC(=O)C(CCC(=O)N)NC(=O)C(C
CCCN)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)O)N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(C)C[C@@H](C(=O)N[C@@H](CCC(=O)N)C(=O)O)NC(=O)[C@H](CCC(
=O)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)O)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 { 401, 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 "772.40791726"
}
},
count {
heavy-atom 54,
atom-chiral 6,
atom-chiral-def 6,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}