Chemical Components in the PDB

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364 : Summary

Code

364

One-letter code

X

Molecule name

3-BIPHENYL-3-YL-1-(2-HYDROXY-2,2-DIPHOSPHONOETHYL)PYRIDINIUM

Synonyms

3-BIPHENYL-3-YL-1-(2-HYDROXY-2,2-BIS-PHOSPHONO-ETHYL)-PYRIDINIUM

Systematic names

ProgramVersionName
ACDLabs 10.04 3-biphenyl-3-yl-1-(2-hydroxy-2,2-diphosphonoethyl)pyridinium
OpenEye OEToolkits 1.5.0 [1-hydroxy-2-[3-(3-phenylphenyl)pyridin-1-ium-1-yl]-1-phosphono-ethyl]phosphonic acid

Formula

C19 H20 N O7 P2

Formal charge

1

Molecular weight

436.312 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=P(O)(O)C(O)(P(=O)(O)O)C[n+]3cccc(c2cc(c1ccccc1)ccc2)c3
SMILES CACTVS 3.341 OC(C[n+]1cccc(c1)c2cccc(c2)c3ccccc3)([P](O)(O)=O)[P](O)(O)=O
SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)c2cccc(c2)c3ccc[n+](c3)CC(O)(P(=O)(O)O)P(=O)(O)O
Canonical SMILES CACTVS 3.341 OC(C[n+]1cccc(c1)c2cccc(c2)c3ccccc3)([P](O)(O)=O)[P](O)(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)c2cccc(c2)c3ccc[n+](c3)CC(O)(P(=O)(O)O)P(=O)(O)O

IUPAC InChI

InChI=1S/C19H19NO7P2/c21-19(28(22,23)24,29(25,26)27)14-20-11-5-10-18(13-20)17-9-4-8-16(12-17)15-6-2-1-3-7-15/h1-13,21H,14H2,(H3-,22,23,24,25,26,27)/p+1

IUPAC InChI key

SFGYQDTXSJEVCC-UHFFFAOYSA-O
364

wwPDB Information

Atom count

49 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-01-30

Last modified at

2021-03-13

Status

Released

Obsoleted

Not Assigned