Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

A0V : Summary

Code

A0V

One-letter code

X

Molecule name

1-{[hydroxy(phosphonooxy)boranyl]methyl}-1H-1,2,3-triazole-4-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 1-{[hydroxy(phosphonooxy)boranyl]methyl}-1H-1,2,3-triazole-4-carboxylic acid
OpenEye OEToolkits 2.0.6 1-[[oxidanyl(phosphonooxy)boranyl]methyl]-1,2,3-triazole-4-carboxylic acid

Formula

C4 H7 B N3 O7 P

Formal charge

0

Molecular weight

250.899 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(B(OP(O)(O)=O)O)n1nnc(c1)C(O)=O
SMILES CACTVS 3.385 OB(Cn1cc(nn1)C(O)=O)O[P](O)(O)=O
SMILES OpenEye OEToolkits 2.0.6 B(Cn1cc(nn1)C(=O)O)(O)OP(=O)(O)O
Canonical SMILES CACTVS 3.385 OB(Cn1cc(nn1)C(O)=O)O[P](O)(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 B(Cn1cc(nn1)C(=O)O)(O)OP(=O)(O)O

IUPAC InChI

InChI=1S/C4H7BN3O7P/c9-4(10)3-1-8(7-6-3)2-5(11)15-16(12,13)14/h1,11H,2H2,(H,9,10)(H2,12,13,14)

IUPAC InChI key

AEBNZGMSDDIREX-UHFFFAOYSA-N
A0V

wwPDB Information

Atom count

23 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-07-05

Last modified at

2017-12-01

Status

Released

Obsoleted

Not Assigned