PC-Compounds ::= {
{
id {
id cid 71464611
},
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
},
element {
o,
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,
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
}
},
bonds {
aid1 {
1,
2,
3,
3,
4,
5,
5,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
19,
19,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
26,
27,
27,
27,
28,
28,
30,
30,
30,
31,
31,
32,
32,
33,
33,
33,
34,
34,
35,
35,
36,
37,
37,
39,
39,
40,
40,
41,
41,
42,
42
},
aid2 {
20,
25,
31,
72,
29,
38,
77,
38,
43,
82,
16,
25,
48,
20,
22,
54,
24,
26,
55,
29,
30,
63,
21,
66,
67,
34,
44,
44,
78,
79,
44,
80,
81,
17,
20,
45,
18,
46,
47,
19,
26,
24,
28,
23,
25,
49,
29,
31,
50,
27,
51,
52,
32,
53,
34,
56,
57,
35,
58,
33,
38,
59,
60,
61,
36,
62,
37,
64,
65,
68,
69,
36,
70,
71,
39,
40,
41,
73,
42,
74,
43,
75,
43,
76
},
order {
double,
double,
single,
single,
double,
single,
single,
double,
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,
double,
single,
double,
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,
double,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 16,
above 8,
top 17,
bottom 20,
below 45,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 12,
top 23,
bottom 25,
below 49,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 9,
top 31,
bottom 29,
below 50,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 30,
above 11,
top 33,
bottom 38,
below 59,
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
},
conformers {
{
x {
{ 72566, 10, -4 },
{ 79244, 10, -4 },
{ 72101, 10, -4 },
{ 42746, 10, -4 },
{ 32496, 10, -4 },
{ 36067, 10, -4 },
{ 25352, 10, -4 },
{ 66353, 10, -4 },
{ 56103, 10, -4 },
{ 46783, 10, -4 },
{ 55637, 10, -4 },
{ 92601, 10, -4 },
{ 8996, 10, -3 },
{ 93532, 10, -4 },
{ 77068, 10, -4 },
{ 59674, 10, -4 },
{ 49889, 10, -4 },
{ 46783, 10, -4 },
{ 3732, 10, -3 },
{ 62781, 10, -4 },
{ 82816, 10, -4 },
{ 59209, 10, -4 },
{ 7971, 10, -3 },
{ 3732, 10, -3 },
{ 76138, 10, -4 },
{ 52619, 10, -4 },
{ 86388, 10, -4 },
{ 2866, 10, -3 },
{ 52531, 10, -4 },
{ 48959, 10, -4 },
{ 68994, 10, -4 },
{ 2866, 10, -3 },
{ 52066, 10, -4 },
{ 83282, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 45387, 10, -4 },
{ 39174, 10, -4 },
{ 35602, 10, -4 },
{ 48494, 10, -4 },
{ 28924, 10, -4 },
{ 41815, 10, -4 },
{ 3203, 10, -3 },
{ 86853, 10, -4 },
{ 57748, 10, -4 },
{ 49684, 10, -4 },
{ 43751, 10, -4 },
{ 64427, 10, -4 },
{ 86957, 10, -4 },
{ 6335, 10, -3 },
{ 7424, 10, -3 },
{ 75884, 10, -4 },
{ 58819, 10, -4 },
{ 50036, 10, -4 },
{ 48709, 10, -4 },
{ 91857, 10, -4 },
{ 90214, 10, -4 },
{ 2866, 10, -3 },
{ 55026, 10, -4 },
{ 692, 10, -2 },
{ 75132, 10, -4 },
{ 2866, 10, -3 },
{ 61704, 10, -4 },
{ 57535, 10, -4 },
{ 55891, 10, -4 },
{ 96742, 10, -4 },
{ 94528, 10, -4 },
{ 77812, 10, -4 },
{ 79456, 10, -4 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 78168, 10, -4 },
{ 33676, 10, -4 },
{ 5456, 10, -3 },
{ 22857, 10, -4 },
{ 43741, 10, -4 },
{ 26429, 10, -4 },
{ 91606, 10, -4 },
{ 99598, 10, -4 },
{ 75142, 10, -4 },
{ 72928, 10, -4 },
{ 27278, 10, -4 }
},
y {
{ -1659, 10, -4 },
{ -9102, 10, -4 },
{ 24794, 10, -4 },
{ 18608, 10, -4 },
{ 42999, 10, -4 },
{ 26051, 10, -4 },
{ 76895, 10, -4 },
{ -2067, 10, -3 },
{ 3722, 10, -4 },
{ -40889, 10, -4 },
{ 30175, 10, -4 },
{ -23988, 10, -4 },
{ -59947, 10, -4 },
{ -76895, 10, -4 },
{ -71514, 10, -4 },
{ -13227, 10, -4 },
{ -15289, 10, -4 },
{ -24794, 10, -4 },
{ -27841, 10, -4 },
{ -3722, 10, -4 },
{ -26051, 10, -4 },
{ 13227, 10, -4 },
{ -35556, 10, -4 },
{ -37841, 10, -4 },
{ -18608, 10, -4 },
{ -32841, 10, -4 },
{ -42999, 10, -4 },
{ -22841, 10, -4 },
{ 2067, 10, -3 },
{ 37618, 10, -4 },
{ 15289, 10, -4 },
{ -42841, 10, -4 },
{ 47123, 10, -4 },
{ -52504, 10, -4 },
{ -27841, 10, -4 },
{ -37841, 10, -4 },
{ 54566, 10, -4 },
{ 35556, 10, -4 },
{ 52504, 10, -4 },
{ 64071, 10, -4 },
{ 59947, 10, -4 },
{ 71514, 10, -4 },
{ 69452, 10, -4 },
{ -69452, 10, -4 },
{ -1912, 10, -3 },
{ -9092, 10, -4 },
{ -14415, 10, -4 },
{ -26563, 10, -4 },
{ -30665, 10, -4 },
{ 8612, 10, -4 },
{ -32636, 10, -4 },
{ -40435, 10, -4 },
{ -32841, 10, -4 },
{ 2443, 10, -4 },
{ -46782, 10, -4 },
{ -45919, 10, -4 },
{ -3812, 10, -3 },
{ -16641, 10, -4 },
{ 38896, 10, -4 },
{ 9092, 10, -4 },
{ 14415, 10, -4 },
{ -49041, 10, -4 },
{ 31454, 10, -4 },
{ 44203, 10, -4 },
{ 52002, 10, -4 },
{ -28603, 10, -4 },
{ -18095, 10, -4 },
{ -49584, 10, -4 },
{ -57383, 10, -4 },
{ -24741, 10, -4 },
{ -40941, 10, -4 },
{ 26073, 10, -4 },
{ 46611, 10, -4 },
{ 6535, 10, -3 },
{ 58668, 10, -4 },
{ 77408, 10, -4 },
{ 4172, 10, -3 },
{ -82788, 10, -4 },
{ -75617, 10, -4 },
{ -77408, 10, -4 },
{ -669, 10, -2 },
{ 82788, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-down,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
10,
10,
16,
18,
18,
19,
19,
21,
22,
24,
28,
30,
32,
35,
37,
37,
39,
40,
41,
42
},
aid2 {
24,
26,
8,
19,
26,
24,
28,
12,
9,
32,
35,
11,
36,
36,
39,
40,
41,
42,
43,
43
}
}
}
}
}
},
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 { 1, 10, 3 }
},
{
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 9
},
{
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 10
},
{
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 16
},
{
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 '00000371F07BF8000000000000000000000000000001600000003060
0000000000005801F400001E00100800000C2CE19E063DCEF2C99200A80335F77C008280213122
2008D9A1BE6C980A76F6C291B394700866F611D8D80798C9E08EA0000000000200004000000000
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)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-guanidino-pentan
oyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxy-propanoyl]amino]-3-(4-h
ydroxyphenyl)propanoic 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)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylid
eneamino)-1-oxopentyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-3-hydroxy-1-
oxopropyl]amino]-3-(4-hydroxyphenyl)propanoic 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)-2-[[(2S)-2-[[(2S)-2-[[(2S
)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)
propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoic 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)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylid
eneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl
]amino]-3-(4-hydroxyphenyl)propanoic 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)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-5-[bis(azanyl)met
hylideneamino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-oxidanyl-pr
opanoyl]amino]-3-(4-hydroxyphenyl)propanoic 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)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-guanidino-pentan
oyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxy-propanoyl]amino]-3-(4-h
ydroxyphenyl)propionic 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/C29H38N8O7/c30-20(5-3-11-33-29(31)32)25(40)35-22(
13-17-14-34-21-6-2-1-4-19(17)21)26(41)37-24(15-38)27(42)36-23(28(43)44)12-16-7
-9-18(39)10-8-16/h1-2,4,6-10,14,20,22-24,34,38-39H,3,5,11-13,15,30H2,(H,35,40)
(H,36,42)(H,37,41)(H,43,44)(H4,31,32,33)/t20-,22-,23-,24-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "YIPPLTJOZWIWIK-BIHRQFPBSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -39, 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 "610.28634558"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C29H38N8O7"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "610.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CC=C2C(=C1)C(=CN2)CC(C(=O)NC(CO)C(=O)NC(CC3=CC=C(C=C3)O
)C(=O)O)NC(=O)C(CCCN=C(N)N)N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](
CC3=CC=C(C=C3)O)C(=O)O)NC(=O)[C@H](CCCN=C(N)N)N"
},
{
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 { 271, 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 "610.28634558"
}
},
count {
heavy-atom 44,
atom-chiral 4,
atom-chiral-def 4,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}