Chemical Components in the PDB

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GMK : Summary

Code

GMK

One-letter code

X

Molecule name

(3-Deoxy-3-(3-methoxy-benzamido)-b-D-galactopyranosyl)-(3-deoxy-3-(3-methoxy-benzamido)-2-O-sulfo-b-D-galactopyranosyl)-sulfide

Systematic names

ProgramVersionName
ACDLabs 12.01 3-deoxy-3-[(3-methoxybenzoyl)amino]-beta-D-galactopyranosyl 3-deoxy-3-[(3-methoxybenzoyl)amino]-2-O-sulfo-1-thio-beta-D-galactopyranoside
OpenEye OEToolkits 1.9.2 [(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-2-[(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-4-[(3-methoxyphenyl)carbonylamino]-3,5-bis(oxidanyl)oxan-2-yl]sulfanyl-4-[(3-methoxyphenyl)carbonylamino]-5-oxidanyl-oxan-3-yl] hydrogen sulfate

Formula

C28 H36 N2 O15 S2

Formal charge

0

Molecular weight

704.72 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(O)OC4C(NC(=O)c1cccc(OC)c1)C(O)C(OC4SC3OC(CO)C(O)C(NC(=O)c2cccc(OC)c2)C3O)CO
SMILES CACTVS 3.385 COc1cccc(c1)C(=O)N[CH]2[CH](O)[CH](CO)O[CH](S[CH]3O[CH](CO)[CH](O)[CH](NC(=O)c4cccc(OC)c4)[CH]3O[S](O)(=O)=O)[CH]2O
SMILES OpenEye OEToolkits 1.9.2 COc1cccc(c1)C(=O)NC2C(C(OC(C2O)SC3C(C(C(C(O3)CO)O)NC(=O)c4cccc(c4)OC)OS(=O)(=O)O)CO)O
Canonical SMILES CACTVS 3.385 COc1cccc(c1)C(=O)N[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](S[C@@H]3O[C@H](CO)[C@H](O)[C@H](NC(=O)c4cccc(OC)c4)[C@H]3O[S](O)(=O)=O)[C@@H]2O
Canonical SMILES OpenEye OEToolkits 1.9.2 COc1cccc(c1)C(=O)N[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)S[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)NC(=O)c4cccc(c4)OC)OS(=O)(=O)O)CO)O

IUPAC InChI

InChI=1S/C28H36N2O15S2/c1-41-15-7-3-5-13(9-15)25(36)29-19-21(33)17(11-31)43-27(23(19)35)46-28-24(45-47(38,39)40)20(22(34)18(12-32)44-28)30-26(37)14-6-4-8-16(10-14)42-2/h3-10,17-24,27-28,31-35H,11-12H2,1-2H3,(H,29,36)(H,30,37)(H,38,39,40)/t17-,18-,19+,20+,21+,22+,23-,24-,27+,28+/m1/s1

IUPAC InChI key

CNUFQRWWCPUUQG-CWKIZLMASA-N
GMK

wwPDB Information

Atom count

83 (47 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-05-03

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned