Chemical Components in the PDB

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X29 : Summary

Code

X29

One-letter code

X

Molecule name

4-(6-bromo[1,2,4]triazolo[4,3-a]pyridin-3-yl)-6-chlorobenzene-1,3-diol

Systematic names

ProgramVersionName
ACDLabs 12.01 4-(6-bromo[1,2,4]triazolo[4,3-a]pyridin-3-yl)-6-chlorobenzene-1,3-diol
OpenEye OEToolkits 1.7.6 4-(6-bromanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-6-chloranyl-benzene-1,3-diol

Formula

C12 H7 Br Cl N3 O2

Formal charge

0

Molecular weight

340.56 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc3cc(c1nnc2ccc(Br)cn12)c(O)cc3O
SMILES CACTVS 3.385 Oc1cc(O)c(cc1Cl)c2nnc3ccc(Br)cn23
SMILES OpenEye OEToolkits 1.7.6 c1cc2nnc(n2cc1Br)c3cc(c(cc3O)O)Cl
Canonical SMILES CACTVS 3.385 Oc1cc(O)c(cc1Cl)c2nnc3ccc(Br)cn23
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc2nnc(n2cc1Br)c3cc(c(cc3O)O)Cl

IUPAC InChI

InChI=1S/C12H7BrClN3O2/c13-6-1-2-11-15-16-12(17(11)5-6)7-3-8(14)10(19)4-9(7)18/h1-5,18-19H

IUPAC InChI key

NLZHDDXNSHMPRC-UHFFFAOYSA-N
X29

wwPDB Information

Atom count

26 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-06-24

Last modified at

2014-06-13

Status

Released

Obsoleted

Not Assigned