Chemical Components in the PDB

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C8A : Summary

Code

C8A

One-letter code

X

Molecule name

{[(4-benzylphenyl)amino]methylene}bis(phosphonic acid)

Systematic names

ProgramVersionName
ACDLabs 12.01 {[(4-benzylphenyl)amino]methylene}bis(phosphonic acid)
OpenEye OEToolkits 2.0.6 [[[4-(phenylmethyl)phenyl]amino]-phosphono-methyl]phosphonic acid

Formula

C14 H17 N O6 P2

Formal charge

0

Molecular weight

357.235 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c2(Cc1ccccc1)ccc(NC(P(O)(O)=O)P(O)(=O)O)cc2
SMILES CACTVS 3.385 O[P](O)(=O)C(Nc1ccc(Cc2ccccc2)cc1)[P](O)(O)=O
SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)Cc2ccc(cc2)NC(P(=O)(O)O)P(=O)(O)O
Canonical SMILES CACTVS 3.385 O[P](O)(=O)C(Nc1ccc(Cc2ccccc2)cc1)[P](O)(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)Cc2ccc(cc2)NC(P(=O)(O)O)P(=O)(O)O

IUPAC InChI

InChI=1S/C14H17NO6P2/c16-22(17,18)14(23(19,20)21)15-13-8-6-12(7-9-13)10-11-4-2-1-3-5-11/h1-9,14-15H,10H2,(H2,16,17,18)(H2,19,20,21)

IUPAC InChI key

UUWAWXLKQDUPIO-UHFFFAOYSA-N
C8A

wwPDB Information

Atom count

40 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-09-18

Last modified at

2019-01-11

Status

Released

Obsoleted

Not Assigned