Chemical Components in the PDB

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BWJ : Summary

Code

BWJ

One-letter code

X

Molecule name

{[(3,5-dichlorophenyl)amino]methylene}bis(phosphonic acid)

Systematic names

ProgramVersionName
ACDLabs 12.01 {[(3,5-dichlorophenyl)amino]methylene}bis(phosphonic acid)
OpenEye OEToolkits 2.0.6 [[[3,5-bis(chloranyl)phenyl]amino]-phosphono-methyl]phosphonic acid

Formula

C7 H9 Cl2 N O6 P2

Formal charge

0

Molecular weight

336.003 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1c(Cl)cc(NC(P(O)(O)=O)P(O)(=O)O)cc1Cl
SMILES CACTVS 3.385 O[P](O)(=O)C(Nc1cc(Cl)cc(Cl)c1)[P](O)(O)=O
SMILES OpenEye OEToolkits 2.0.6 c1c(cc(cc1Cl)Cl)NC(P(=O)(O)O)P(=O)(O)O
Canonical SMILES CACTVS 3.385 O[P](O)(=O)C(Nc1cc(Cl)cc(Cl)c1)[P](O)(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 c1c(cc(cc1Cl)Cl)NC(P(=O)(O)O)P(=O)(O)O

IUPAC InChI

InChI=1S/C7H9Cl2NO6P2/c8-4-1-5(9)3-6(2-4)10-7(17(11,12)13)18(14,15)16/h1-3,7,10H,(H2,11,12,13)(H2,14,15,16)

IUPAC InChI key

ALPQLQJFTUXTFT-UHFFFAOYSA-N
BWJ

wwPDB Information

Atom count

27 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-08-30

Last modified at

2019-01-11

Status

Released

Obsoleted

Not Assigned