PC-Compounds ::= {
{
id {
id cid 11954069
},
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
},
element {
s,
o,
o,
o,
o,
o,
o,
o,
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,
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,
1,
2,
2,
3,
4,
5,
5,
6,
7,
7,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
16,
17,
18,
18,
19,
19,
20,
21,
21,
22,
23,
23,
24,
24,
25,
25,
26,
26,
27,
28,
29,
29,
29,
30,
30,
31,
31,
32,
32,
33,
35,
36,
36,
36,
37,
37,
37,
38,
38,
39,
39,
39
},
aid2 {
15,
29,
13,
54,
34,
35,
40,
69,
40,
41,
70,
41,
30,
35,
58,
34,
39,
64,
38,
67,
68,
13,
14,
20,
15,
42,
17,
21,
22,
43,
17,
18,
19,
25,
20,
26,
23,
24,
44,
22,
45,
46,
27,
31,
28,
32,
27,
47,
28,
48,
49,
50,
30,
51,
52,
34,
53,
33,
55,
33,
56,
57,
36,
37,
59,
60,
38,
61,
62,
40,
63,
41,
65,
66
},
order {
single,
single,
single,
single,
double,
double,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
double,
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
}
},
stereo {
tetrahedral {
center 13,
above 2,
top 12,
bottom 15,
below 42,
parity any,
type tetrahedral
},
tetrahedral {
center 15,
above 1,
top 13,
bottom 22,
below 43,
parity any,
type tetrahedral
},
tetrahedral {
center 30,
above 9,
top 29,
bottom 34,
below 53,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 38,
above 11,
top 37,
bottom 40,
below 63,
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
},
conformers {
{
x {
{ 77265, 10, -4 },
{ 94925, 10, -4 },
{ 60061, 10, -4 },
{ 6874, 10, -3 },
{ 103496, 10, -4 },
{ 86176, 10, -4 },
{ 25381, 10, -4 },
{ 33984, 10, -4 },
{ 77342, 10, -4 },
{ 51343, 10, -4 },
{ 103419, 10, -4 },
{ 86046, 10, -4 },
{ 86207, 10, -4 },
{ 77386, 10, -4 },
{ 77227, 10, -4 },
{ 86046, 10, -4 },
{ 77386, 10, -4 },
{ 94707, 10, -4 },
{ 86207, 10, -4 },
{ 94707, 10, -4 },
{ 68286, 10, -4 },
{ 68206, 10, -4 },
{ 77227, 10, -4 },
{ 94978, 10, -4 },
{ 68286, 10, -4 },
{ 103301, 10, -4 },
{ 68206, 10, -4 },
{ 103436, 10, -4 },
{ 68624, 10, -4 },
{ 68663, 10, -4 },
{ 77488, 10, -4 },
{ 9548, 10, -3 },
{ 86676, 10, -4 },
{ 60022, 10, -4 },
{ 77381, 10, -4 },
{ 8606, 10, -3 },
{ 86099, 10, -4 },
{ 94778, 10, -4 },
{ 42702, 10, -4 },
{ 94817, 10, -4 },
{ 34022, 10, -4 },
{ 91534, 10, -4 },
{ 71863, 10, -4 },
{ 100076, 10, -4 },
{ 62953, 10, -4 },
{ 62825, 10, -4 },
{ 62953, 10, -4 },
{ 108648, 10, -4 },
{ 62825, 10, -4 },
{ 108865, 10, -4 },
{ 62523, 10, -4 },
{ 66481, 10, -4 },
{ 68687, 10, -4 },
{ 94996, 10, -4 },
{ 7221, 10, -3 },
{ 100981, 10, -4 },
{ 86902, 10, -4 },
{ 827, 10, -2 },
{ 88158, 10, -4 },
{ 9217, 10, -3 },
{ 84001, 10, -4 },
{ 79989, 10, -4 },
{ 10016, 10, -3 },
{ 51319, 10, -4 },
{ 46705, 10, -4 },
{ 38735, 10, -4 },
{ 108801, 10, -4 },
{ 103395, 10, -4 },
{ 10352, 10, -3 },
{ 2, 10, 0 }
},
y {
{ 2806, 10, -4 },
{ -7572, 10, -4 },
{ 32872, 10, -4 },
{ 37839, 10, -4 },
{ 67705, 10, -4 },
{ 67772, 10, -4 },
{ 23006, 10, -4 },
{ 7973, 10, -4 },
{ 22806, 10, -4 },
{ 17906, 10, -4 },
{ 47705, 10, -4 },
{ -22887, 10, -4 },
{ -12472, 10, -4 },
{ -27887, 10, -4 },
{ -7194, 10, -4 },
{ -42887, 10, -4 },
{ -37887, 10, -4 },
{ -37887, 10, -4 },
{ -53302, 10, -4 },
{ -27887, 10, -4 },
{ -22818, 10, -4 },
{ -12402, 10, -4 },
{ -58579, 10, -4 },
{ -57929, 10, -4 },
{ -42955, 10, -4 },
{ -42834, 10, -4 },
{ -53371, 10, -4 },
{ -52751, 10, -4 },
{ 7839, 10, -4 },
{ 17839, 10, -4 },
{ -68994, 10, -4 },
{ -68335, 10, -4 },
{ -73905, 10, -4 },
{ 22872, 10, -4 },
{ 32806, 10, -4 },
{ 37772, 10, -4 },
{ 47772, 10, -4 },
{ 52739, 10, -4 },
{ 22939, 10, -4 },
{ 62739, 10, -4 },
{ 17973, 10, -4 },
{ -15644, 10, -4 },
{ -4084, 10, -4 },
{ -24787, 10, -4 },
{ -2598, 10, -3 },
{ -9323, 10, -4 },
{ -39793, 10, -4 },
{ -39695, 10, -4 },
{ -5645, 10, -3 },
{ -55744, 10, -4 },
{ 8939, 10, -4 },
{ 2021, 10, -4 },
{ 24039, 10, -4 },
{ -1373, 10, -4 },
{ -72248, 10, -4 },
{ -71194, 10, -4 },
{ -80101, 10, -4 },
{ 19685, 10, -4 },
{ 31938, 10, -4 },
{ 38825, 10, -4 },
{ 53606, 10, -4 },
{ 46719, 10, -4 },
{ 55818, 10, -4 },
{ 11706, 10, -4 },
{ 27673, 10, -4 },
{ 27704, 10, -4 },
{ 50785, 10, -4 },
{ 41505, 10, -4 },
{ 73905, 10, -4 },
{ 19927, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wavy,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
wedge-up
},
aid1 {
12,
12,
13,
14,
15,
16,
16,
16,
17,
18,
18,
19,
19,
23,
23,
24,
24,
25,
26,
30,
31,
32,
38
},
aid2 {
14,
20,
2,
17,
1,
17,
18,
19,
25,
20,
26,
23,
24,
27,
31,
28,
32,
27,
28,
9,
33,
33,
11
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2010.01.29"
},
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 { 104, 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 6
},
{
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 11
},
{
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 '00000371E07B38004000000000000000000000000000000000003060
C1820000000000C15400001E04100800000C3CE5D806B008C2C00208880221D218000200002000
100888818808880A7632A0913094700024D601B898079CD7F20EC0000200001000008000040000
200000000000000000'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-amino-5-[[(1R)-2-(carboxymethylamino)-1-[(7-hydroxy
-7,8-dihydrobenzo[a]pyren-8-yl)sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentan
oic 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-amino-5-[[(2R)-1-(carboxymethylamino)-3-[(7-hydroxy
-7,8-dihydrobenzo[a]pyren-8-yl)thio]-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 "(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)
-3-[(7-hydroxy-7,8-dihydrobenzo[a]pyren-8-yl)sulfanyl]-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 "(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[(7-hydroxy
-7,8-dihydrobenzo[a]pyren-8-yl)sulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoi
c 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-azanyl-5-[[(2R)-1-(2-hydroxy-2-oxoethylamino)-3-[(7
-oxidanyl-7,8-dihydrobenzo[a]pyren-8-yl)sulfanyl]-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 "(2S)-2-amino-5-[[(1R)-2-(carboxymethylamino)-1-[[(7-hydrox
y-7,8-dihydrobenzo[a]pyren-8-yl)thio]methyl]-2-keto-ethyl]amino]-5-keto-valeri
c 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/C30H29N3O7S/c31-21(30(39)40)9-11-24(34)33-22(29(3
8)32-13-25(35)36)14-41-23-10-8-18-19-7-6-16-3-1-2-15-4-5-17(27(19)26(15)16)12-
20(18)28(23)37/h1-8,10,12,21-23,28,37H,9,11,13-14,31H2,(H,32,38)(H,33,34)(H,35
,36)(H,39,40)/t21-,22-,23?,28?/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "GODDWIDSELPRPA-QMIJOYDGSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 2, 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 "575.17262145"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C30H29N3O7S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "575.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C1=CC2=C3C(=C1)C=CC4=C3C(=CC5=C4C=CC(C5O)SCC(C(=O)NCC(=O)O
)NC(=O)CCC(C(=O)O)N)C=C2"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C1=CC2=C3C(=C1)C=CC4=C3C(=CC5=C4C=CC(C5O)SC[C@@H](C(=O)NCC
(=O)O)NC(=O)CC[C@@H](C(=O)O)N)C=C2"
},
{
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 { 204, 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 "575.17262145"
}
},
count {
heavy-atom 41,
atom-chiral 4,
atom-chiral-def 2,
atom-chiral-undef 2,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}