PC-Compounds ::= {
{
id {
id cid 5486953
},
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
},
element {
s,
o,
o,
o,
o,
o,
o,
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,
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,
3,
4,
4,
5,
5,
6,
6,
7,
8,
9,
10,
11,
11,
12,
12,
13,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
18,
19,
20,
20,
21,
21,
22,
23,
24,
25,
25,
26,
26,
27,
27,
29,
29,
29,
30,
30,
31,
31,
31,
32,
32,
32,
35,
35,
37,
37,
37,
38,
39,
39,
39,
40,
40,
40,
41,
41,
41,
42,
42
},
aid2 {
22,
31,
19,
22,
19,
23,
20,
50,
24,
33,
28,
37,
33,
34,
36,
38,
43,
72,
44,
73,
43,
44,
35,
38,
58,
36,
41,
62,
42,
70,
71,
19,
20,
21,
45,
46,
22,
47,
23,
24,
48,
26,
25,
27,
28,
28,
49,
29,
30,
32,
51,
52,
33,
34,
35,
53,
54,
34,
55,
56,
36,
57,
59,
60,
61,
39,
40,
63,
64,
42,
65,
66,
43,
67,
68,
44,
69
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
double,
double,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
double,
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
}
},
stereo {
tetrahedral {
center 18,
above 19,
top 20,
bottom 21,
below 45,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 2,
top 18,
bottom 3,
below 46,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 4,
top 22,
bottom 18,
below 47,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 1,
top 20,
bottom 2,
below 48,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 35,
above 15,
top 31,
bottom 36,
below 57,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 42,
above 17,
top 40,
bottom 44,
below 69,
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
},
conformers {
{
x {
{ 67535, 10, -4 },
{ 7563, 10, -3 },
{ 90859, 10, -4 },
{ 88088, 10, -4 },
{ 108821, 10, -4 },
{ 126302, 10, -4 },
{ 117763, 10, -4 },
{ 139882, 10, -4 },
{ 3308, 10, -3 },
{ 34117, 10, -4 },
{ 20838, 10, -4 },
{ 30169, 10, -4 },
{ 38066, 10, -4 },
{ 2, 10, 0 },
{ 51344, 10, -4 },
{ 40139, 10, -4 },
{ 46359, 10, -4 },
{ 90859, 10, -4 },
{ 85023, 10, -4 },
{ 85023, 10, -4 },
{ 100321, 10, -4 },
{ 7563, 10, -3 },
{ 100321, 10, -4 },
{ 108982, 10, -4 },
{ 117642, 10, -4 },
{ 108982, 10, -4 },
{ 126742, 10, -4 },
{ 117642, 10, -4 },
{ 136573, 10, -4 },
{ 126822, 10, -4 },
{ 58403, 10, -4 },
{ 142717, 10, -4 },
{ 117801, 10, -4 },
{ 136702, 10, -4 },
{ 50308, 10, -4 },
{ 41176, 10, -4 },
{ 126302, 10, -4 },
{ 43249, 10, -4 },
{ 44286, 10, -4 },
{ 3619, 10, -3 },
{ 31007, 10, -4 },
{ 37227, 10, -4 },
{ 2997, 10, -3 },
{ 29132, 10, -4 },
{ 95834, 10, -4 },
{ 80018, 10, -4 },
{ 8063, 10, -3 },
{ 70107, 10, -4 },
{ 108982, 10, -4 },
{ 83928, 10, -4 },
{ 134019, 10, -4 },
{ 141923, 10, -4 },
{ 53947, 10, -4 },
{ 61874, 10, -4 },
{ 147293, 10, -4 },
{ 147357, 10, -4 },
{ 45289, 10, -4 },
{ 57006, 10, -4 },
{ 120102, 10, -4 },
{ 126302, 10, -4 },
{ 132502, 10, -4 },
{ 45158, 10, -4 },
{ 50247, 10, -4 },
{ 46999, 10, -4 },
{ 30229, 10, -4 },
{ 33477, 10, -4 },
{ 29502, 10, -4 },
{ 24823, 10, -4 },
{ 42246, 10, -4 },
{ 47002, 10, -4 },
{ 51378, 10, -4 },
{ 20196, 10, -4 },
{ 2515, 10, -3 }
},
y {
{ -12005, 10, -4 },
{ -27758, 10, -4 },
{ -38875, 10, -4 },
{ -5287, 10, -4 },
{ -10413, 10, -4 },
{ -40828, 10, -4 },
{ 4865, 10, -4 },
{ 2236, 10, -4 },
{ -8414, 10, -4 },
{ 1532, 10, -4 },
{ -42327, 10, -4 },
{ 47188, 10, -4 },
{ -44123, 10, -4 },
{ 33166, 10, -4 },
{ -263, 10, -4 },
{ -24231, 10, -4 },
{ 35446, 10, -4 },
{ -2278, 10, -3 },
{ -30828, 10, -4 },
{ -14806, 10, -4 },
{ -25828, 10, -4 },
{ -17876, 10, -4 },
{ -35828, 10, -4 },
{ -20828, 10, -4 },
{ -25828, 10, -4 },
{ -40828, 10, -4 },
{ -20759, 10, -4 },
{ -35828, 10, -4 },
{ -24009, 10, -4 },
{ -10343, 10, -4 },
{ -1608, 10, -3 },
{ -15674, 10, -4 },
{ -5135, 10, -4 },
{ -7245, 10, -4 },
{ -10209, 10, -4 },
{ -14285, 10, -4 },
{ -50828, 10, -4 },
{ 5608, 10, -4 },
{ 15554, 10, -4 },
{ 21425, 10, -4 },
{ -28306, 10, -4 },
{ 31371, 10, -4 },
{ -38252, 10, -4 },
{ 37242, 10, -4 },
{ -15889, 10, -4 },
{ -37698, 10, -4 },
{ -10431, 10, -4 },
{ -20693, 10, -4 },
{ -47028, 10, -4 },
{ -691, 10, -4 },
{ -29659, 10, -4 },
{ -27143, 10, -4 },
{ -20391, 10, -4 },
{ -21217, 10, -4 },
{ -19857, 10, -4 },
{ -11562, 10, -4 },
{ -6569, 10, -4 },
{ 2263, 10, -4 },
{ -50828, 10, -4 },
{ -57028, 10, -4 },
{ -50828, 10, -4 },
{ -27871, 10, -4 },
{ 1385, 10, -3 },
{ 21129, 10, -4 },
{ 23128, 10, -4 },
{ 1585, 10, -3 },
{ -22291, 10, -4 },
{ -28744, 10, -4 },
{ 27731, 10, -4 },
{ 41613, 10, -4 },
{ 31806, 10, -4 },
{ -48494, 10, -4 },
{ 50828, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
wedge-down,
wedge-down,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-up
},
aid1 {
5,
5,
18,
19,
20,
21,
21,
22,
23,
24,
25,
25,
26,
27,
30,
35,
42
},
aid2 {
24,
33,
45,
46,
4,
23,
24,
1,
26,
25,
27,
28,
28,
30,
33,
15,
17
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 126, 10, 1 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 15
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 6
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 12
},
{
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 "2021.10.14"
},
value binary '00000371E07B3C004000000000000000000000000001224400003040
00000000120048810000001E04100800000D3CF5D807B20E82C006088802A1D218000208002020
100088818E08C81F7736ACB03AB67A20A5F615BFA907DCFFFE8EA0000208000800004000041000
100000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(2S)-2-amino-5-[[(1R)-2-(carboxymethylamino)-1-[[(3R,4R,5S
,7S)-4-hydroxy-11-methoxy-16,18-dioxo-6,8,19-trioxapentacyclo[10.7.0.02,9.03,7
.013,17]nonadeca-1,9,11,13(17)-tetraen-5-yl]sulfanylmethyl]-2-oxo-ethyl]amino]
-5-oxo-pentanoic acid"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[[(3R,4R,5S
,7S)-4-hydroxy-11-methoxy-16,18-dioxo-6,8,19-trioxapentacyclo[10.7.0.02,9.03,7
.013,17]nonadeca-1,9,11,13(17)-tetraen-5-yl]thio]-1-oxopropan-2-yl]amino]-5-ox
opentanoic acid"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)
-3-[[(3R,4R,5S,7S)-4-hydroxy-11-methoxy-16,18-diox
o-6,8,19-trioxapentacyclo[10.7.0.02,9.03,7.013,17
SUP>]nonadeca-1,9,11,13(17)-tetraen-5-yl]sulfanyl]-1-oxopropan-2-yl]amino]-5-o
xopentanoic acid"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[[(3R,4R,5S
,7S)-4-hydroxy-11-methoxy-16,18-dioxo-6,8,19-trioxapentacyclo[10.7.0.02,9.03,7
.013,17]nonadeca-1,9,11,13(17)-tetraen-5-yl]sulfanyl]-1-oxopropan-2-yl]amino]-
5-oxopentanoic acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(2S)-2-azanyl-5-[[(2R)-1-(2-hydroxy-2-oxoethylamino)-3-[[(
3R,4R,5S,7S)-11-methoxy-4-oxidanyl-16,18-bis(oxidanylidene)-6,8,19-trioxapenta
cyclo[10.7.0.02,9.03,7.013,17]nonadeca-1,9,11,13(17)-tetraen-5-yl]sulfanyl]-1-
oxidanylidene-propan-2-yl]amino]-5-oxidanylidene-pentanoic acid"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(2S)-2-amino-5-[[(1R)-2-(carboxymethylamino)-1-[[[(3R,4R,5
S,7S)-4-hydroxy-16,18-diketo-11-methoxy-6,8,19-trioxapentacyclo[10.7.0.02,9.03
,7.013,17]nonadeca-1,9,11,13(17)-tetraen-5-yl]thio]methyl]-2-keto-ethyl]amino]
-5-keto-valeric acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C27H29N3O13S/c1-40-13-6-14-19(22-18(13)9-2-4-12(3
1)17(9)25(39)42-22)20-21(35)27(43-26(20)41-14)44-8-11(23(36)29-7-16(33)34)30-1
5(32)5-3-10(28)24(37)38/h6,10-11,20-21,26-27,35H,2-5,7-8,28H2,1H3,(H,29,36)(H,
30,32)(H,33,34)(H,37,38)/t10-,11-,20+,21+,26-,27-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "LYDBAPNRLUDIAS-GPQHGYBDSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -38, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "635.14210916"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C27H29N3O13S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "635.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4C5C(C(OC5OC4=C1)SCC(C(=O)N
CC(=O)O)NC(=O)CCC(C(=O)O)N)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4[C@@H]5[C@H]([C@@H](O[C@@H
]5OC4=C1)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 275, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "635.14210916"
}
},
count {
heavy-atom 44,
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 40
}
}
}