PC-Compounds ::= {
{
id {
id cid 53477795
},
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
},
element {
o,
o,
o,
o,
o,
o,
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,
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,
5,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
19,
20,
20,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27,
28,
28,
29,
29,
29,
30,
30,
32,
32,
33,
33,
34,
34,
34
},
aid2 {
19,
21,
27,
31,
70,
32,
71,
31,
15,
18,
19,
21,
24,
46,
20,
27,
49,
28,
63,
64,
30,
68,
69,
33,
35,
35,
72,
73,
35,
74,
75,
16,
21,
36,
17,
37,
38,
18,
39,
40,
41,
42,
20,
22,
43,
23,
44,
45,
25,
47,
48,
26,
31,
50,
30,
51,
52,
29,
53,
54,
28,
32,
55,
33,
56,
57,
58,
59,
34,
60,
61,
62,
65,
66,
67
},
order {
double,
double,
double,
single,
single,
single,
single,
double,
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
}
},
stereo {
tetrahedral {
center 15,
above 7,
top 16,
bottom 21,
below 36,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 9,
top 19,
bottom 22,
below 43,
parity any,
type tetrahedral
},
tetrahedral {
center 24,
above 8,
top 26,
bottom 31,
below 50,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 10,
top 32,
bottom 27,
below 55,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 32,
above 5,
top 28,
bottom 34,
below 60,
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
},
conformers {
{
x {
{ 85991, 10, -4 },
{ 97011, 10, -4 },
{ 5135, 10, -3 },
{ 128816, 10, -4 },
{ 5135, 10, -3 },
{ 117226, 10, -4 },
{ 77331, 10, -4 },
{ 102363, 10, -4 },
{ 68671, 10, -4 },
{ 68671, 10, -4 },
{ 25369, 10, -4 },
{ 135053, 10, -4 },
{ 146643, 10, -4 },
{ 129701, 10, -4 },
{ 85421, 10, -4 },
{ 82331, 10, -4 },
{ 72331, 10, -4 },
{ 69241, 10, -4 },
{ 77331, 10, -4 },
{ 68671, 10, -4 },
{ 94932, 10, -4 },
{ 6001, 10, -3 },
{ 5135, 10, -3 },
{ 111874, 10, -4 },
{ 4269, 10, -3 },
{ 113953, 10, -4 },
{ 6001, 10, -3 },
{ 6001, 10, -3 },
{ 123463, 10, -4 },
{ 3403, 10, -3 },
{ 119305, 10, -4 },
{ 5135, 10, -3 },
{ 125542, 10, -4 },
{ 4269, 10, -3 },
{ 137132, 10, -4 },
{ 86391, 10, -4 },
{ 88395, 10, -4 },
{ 81683, 10, -4 },
{ 72979, 10, -4 },
{ 66266, 10, -4 },
{ 63577, 10, -4 },
{ 66141, 10, -4 },
{ 63301, 10, -4 },
{ 63996, 10, -4 },
{ 56025, 10, -4 },
{ 101074, 10, -4 },
{ 47365, 10, -4 },
{ 55335, 10, -4 },
{ 7404, 10, -3 },
{ 107266, 10, -4 },
{ 46675, 10, -4 },
{ 38705, 10, -4 },
{ 107757, 10, -4 },
{ 11309, 10, -3 },
{ 6538, 10, -3 },
{ 12966, 10, -3 },
{ 124326, 10, -4 },
{ 30044, 10, -4 },
{ 38015, 10, -4 },
{ 5672, 10, -3 },
{ 119346, 10, -4 },
{ 12468, 10, -3 },
{ 68671, 10, -4 },
{ 7404, 10, -3 },
{ 4579, 10, -3 },
{ 3732, 10, -3 },
{ 3959, 10, -3 },
{ 2, 10, 0 },
{ 25369, 10, -4 },
{ 133423, 10, -4 },
{ 45981, 10, -4 },
{ 147932, 10, -4 },
{ 15125, 10, -3 },
{ 13099, 10, -3 },
{ 123804, 10, -4 }
},
y {
{ 2619, 10, -4 },
{ 10625, 10, -4 },
{ -7381, 10, -4 },
{ 27609, 10, -4 },
{ -37381, 10, -4 },
{ 40481, 10, -4 },
{ 17619, 10, -4 },
{ 27098, 10, -4 },
{ -7381, 10, -4 },
{ -27381, 10, -4 },
{ 7619, 10, -4 },
{ -1735, 10, -4 },
{ -14607, 10, -4 },
{ -18208, 10, -4 },
{ 23497, 10, -4 },
{ 33008, 10, -4 },
{ 33008, 10, -4 },
{ 23497, 10, -4 },
{ 7619, 10, -4 },
{ 2619, 10, -4 },
{ 20407, 10, -4 },
{ 7619, 10, -4 },
{ 2619, 10, -4 },
{ 24008, 10, -4 },
{ 7619, 10, -4 },
{ 14226, 10, -4 },
{ -12381, 10, -4 },
{ -22381, 10, -4 },
{ 11136, 10, -4 },
{ 2619, 10, -4 },
{ 30699, 10, -4 },
{ -27381, 10, -4 },
{ 1355, 10, -4 },
{ -22381, 10, -4 },
{ -11517, 10, -4 },
{ 17373, 10, -4 },
{ 34297, 10, -4 },
{ 39174, 10, -4 },
{ 39174, 10, -4 },
{ 34297, 10, -4 },
{ 26019, 10, -4 },
{ 18128, 10, -4 },
{ -481, 10, -4 },
{ 12369, 10, -4 },
{ 12369, 10, -4 },
{ 33163, 10, -4 },
{ -213, 10, -3 },
{ -213, 10, -3 },
{ -10481, 10, -4 },
{ 19859, 10, -4 },
{ 12369, 10, -4 },
{ 12369, 10, -4 },
{ 1401, 10, -3 },
{ 8087, 10, -4 },
{ -19281, 10, -4 },
{ 11353, 10, -4 },
{ 17276, 10, -4 },
{ -213, 10, -3 },
{ -213, 10, -3 },
{ -30481, 10, -4 },
{ 1139, 10, -4 },
{ -4785, 10, -4 },
{ -33581, 10, -4 },
{ -24281, 10, -4 },
{ -17011, 10, -4 },
{ -19281, 10, -4 },
{ -2775, 10, -3 },
{ 4519, 10, -4 },
{ 13819, 10, -4 },
{ 31758, 10, -4 },
{ -40481, 10, -4 },
{ -20671, 10, -4 },
{ -10458, 10, -4 },
{ -24273, 10, -4 },
{ -16292, 10, -4 }
},
style {
annotation {
wedge-up,
wavy,
wedge-down,
wedge-up,
wedge-down
},
aid1 {
15,
20,
24,
28,
32
},
aid2 {
21,
22,
8,
10,
5
}
}
}
}
}
},
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 { 76, 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 9
},
{
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 8
},
{
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 15
},
{
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 '00000371F07BF8000000000000000000000000000001600000000000
00000000000000000000001E0010080000083CE18006030803C00200280001903C000000010000
000000818800000250160080201440000636009000019819000000000000000000000000000000
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 "(2S)-2-[[(2S)-1-[6-amino-2-[[(2S,3R)-2-amino-3-hydroxy-but
anoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-guanidino-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 "(2S)-2-[[[(2S)-1-[6-amino-2-[[(2S,3R)-2-amino-3-hydroxy-1-
oxobutyl]amino]-1-oxohexyl]-2-pyrrolidinyl]-oxomethyl]amino]-5-(diaminomethyli
deneamino)pentanoic acid"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S)-2-[[(2S)-1-[6-amino-2-[[(2S,3
R)-2-amino-3-hydroxybutanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-
5-(diaminomethylideneamino)pentanoic acid"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S)-2-[[(2S)-1-[6-amino-2-[[(2S,3R)-2-amino-3-hydroxybuta
noyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)p
entanoic acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S)-2-[[(2S)-1-[6-azanyl-2-[[(2S,3R)-2-azanyl-3-oxidanyl-
butanoyl]amino]hexanoyl]pyrrolidin-2-yl]carbonylamino]-5-[bis(azanyl)methylide
neamino]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 "(2S)-2-[[(2S)-1-[6-amino-2-[[(2S,3R)-2-amino-3-hydroxy-but
anoyl]amino]hexanoyl]prolyl]amino]-5-guanidino-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/C21H40N8O6/c1-12(30)16(23)18(32)27-13(6-2-3-9-22)
19(33)29-11-5-8-15(29)17(31)28-14(20(34)35)7-4-10-26-21(24)25/h12-16,30H,2-11,
22-23H2,1H3,(H,27,32)(H,28,31)(H,34,35)(H4,24,25,26)/t12-,13?,14+,15+,16+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "IESDGNYHXIOKRW-NNFXCFJSSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { -7, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "500.30708103"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C21H40N8O6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "500.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(C(C(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)O)N
)O"
},
{
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@@H](C(=O)NC(CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C
CCN=C(N)N)C(=O)O)N)O"
},
{
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 { 253, 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 "500.30708103"
}
},
count {
heavy-atom 35,
atom-chiral 5,
atom-chiral-def 4,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}