Chemical Components in the PDB

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CBQ : Summary

Code

CBQ

One-letter code

X

Molecule name

[(5-CHLORO-PYRIDIN-2-YLAMINO)-PHOSPHONO-METHYL]-PHOSPHONIC ACID

Synonyms

[{(5-CHLORO-2-PYRIDINYL)AMINO} METHYLENE]-1,1-BISPHOSPHONATE

Systematic names

ProgramVersionName
ACDLabs 10.04 {[(5-chloropyridin-2-yl)amino]methanediyl}bis(phosphonic acid)
OpenEye OEToolkits 1.5.0 [[(5-chloropyridin-2-yl)amino]-phosphono-methyl]phosphonic acid

Formula

C6 H9 Cl N2 O6 P2

Formal charge

0

Molecular weight

302.546 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=P(O)(O)C(Nc1ncc(Cl)cc1)P(=O)(O)O
SMILES CACTVS 3.341 O[P](O)(=O)C(Nc1ccc(Cl)cn1)[P](O)(O)=O
SMILES OpenEye OEToolkits 1.5.0 c1cc(ncc1Cl)NC(P(=O)(O)O)P(=O)(O)O
Canonical SMILES CACTVS 3.341 O[P](O)(=O)C(Nc1ccc(Cl)cn1)[P](O)(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(ncc1Cl)NC(P(=O)(O)O)P(=O)(O)O

IUPAC InChI

InChI=1S/C6H9ClN2O6P2/c7-4-1-2-5(8-3-4)9-6(16(10,11)12)17(13,14)15/h1-3,6H,(H,8,9)(H2,10,11,12)(H2,13,14,15)

IUPAC InChI key

BNMYZGAZFGNKTH-UHFFFAOYSA-N
CBQ

wwPDB Information

Atom count

26 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-04-20

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned