Chemical Components in the PDB

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WCG : Summary

Code

WCG

One-letter code

X

Molecule name

(1S)-1,4-anhydro-5-O-[(R)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-1-(3-methoxynaphthalen-2-yl)-D-ribitol

Systematic names

ProgramVersionName
ACDLabs 12.01 (1S)-1,4-anhydro-5-O-[(R)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-1-(3-methoxynaphthalen-2-yl)-D-ribitol
OpenEye OEToolkits 2.0.7 [[(2~{R},3~{S},4~{R},5~{S})-5-(3-methoxynaphthalen-2-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate

Formula

C16 H21 O14 P3

Formal charge

0

Molecular weight

530.251 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 COc2cc1ccccc1cc2C3C(C(C(COP(=O)(O)OP(O)(=O)OP(O)(O)=O)O3)O)O
SMILES CACTVS 3.385 COc1cc2ccccc2cc1[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
SMILES OpenEye OEToolkits 2.0.7 COc1cc2ccccc2cc1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O
Canonical SMILES CACTVS 3.385 COc1cc2ccccc2cc1[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
Canonical SMILES OpenEye OEToolkits 2.0.7 COc1cc2ccccc2cc1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O

IUPAC InChI

InChI=1S/C16H21O14P3/c1-26-12-7-10-5-3-2-4-9(10)6-11(12)16-15(18)14(17)13(28-16)8-27-32(22,23)30-33(24,25)29-31(19,20)21/h2-7,13-18H,8H2,1H3,(H,22,23)(H,24,25)(H2,19,20,21)/t13-,14-,15-,16+/m1/s1

IUPAC InChI key

CCJNXXZRNQFAFA-FPCVCCKLSA-N
WCG

wwPDB Information

Atom count

54 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-10-13

Last modified at

2021-06-18

Status

Released

Obsoleted

Not Assigned