Chemical Components in the PDB

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BDE : Summary

Code

BDE

One-letter code

X

Molecule name

N'-[(1E)-(3,5-DIBROMO-2,4-DIHYDROXYPHENYL)METHYLENE]NICOTINOHYDRAZIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]pyridine-3-carbohydrazide
OpenEye OEToolkits 1.5.0 N-[(3,5-dibromo-2,4-dihydroxy-phenyl)methylideneamino]pyridine-3-carboxamide

Formula

C13 H9 Br2 N3 O3

Formal charge

0

Molecular weight

415.037 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(N\N=C\c1cc(Br)c(O)c(Br)c1O)c2cccnc2
SMILES CACTVS 3.341 Oc1c(Br)cc(C=NNC(=O)c2cccnc2)c(O)c1Br
SMILES OpenEye OEToolkits 1.5.0 c1cc(cnc1)C(=O)NN=Cc2cc(c(c(c2O)Br)O)Br
Canonical SMILES CACTVS 3.341 Oc1c(Br)cc(/C=N/NC(=O)c2cccnc2)c(O)c1Br
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(cnc1)C(=O)N/N=C/c2cc(c(c(c2O)Br)O)Br

IUPAC InChI

InChI=1S/C13H9Br2N3O3/c14-9-4-8(11(19)10(15)12(9)20)6-17-18-13(21)7-2-1-3-16-5-7/h1-6,19-20H,(H,18,21)/b17-6+

IUPAC InChI key

PYVJEAZDEZTGIS-UBKPWBPPSA-N
BDE

wwPDB Information

Atom count

30 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-04-10

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned