Chemical Components in the PDB

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BIE : Summary

Code

BIE

One-letter code

X

Molecule name

(3,4-DIHYDROXY-2-NITROPHENYL)(PHENYL)METHANONE

Synonyms

BIA 3-335

Systematic names

ProgramVersionName
ACDLabs 10.04 (3,4-dihydroxy-2-nitrophenyl)(phenyl)methanone
OpenEye OEToolkits 1.5.0 (3,4-dihydroxy-2-nitro-phenyl)-phenyl-methanone

Formula

C13 H9 N O5

Formal charge

0

Molecular weight

259.214 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 [O-][N+](=O)c2c(C(=O)c1ccccc1)ccc(O)c2O
SMILES CACTVS 3.341 Oc1ccc(C(=O)c2ccccc2)c(c1O)[N+]([O-])=O
SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)C(=O)c2ccc(c(c2[N+](=O)[O-])O)O
Canonical SMILES CACTVS 3.341 Oc1ccc(C(=O)c2ccccc2)c(c1O)[N+]([O-])=O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)C(=O)c2ccc(c(c2[N+](=O)[O-])O)O

IUPAC InChI

InChI=1S/C13H9NO5/c15-10-7-6-9(11(13(10)17)14(18)19)12(16)8-4-2-1-3-5-8/h1-7,15,17H

IUPAC InChI key

ICLKAUQIPVFHOI-UHFFFAOYSA-N
BIE

wwPDB Information

Atom count

28 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-04-26

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned