Chemical Components in the PDB

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0X5 : Summary

Code

0X5

One-letter code

X

Molecule name

2,6-dichloro-N-{2-[(cyclopropylcarbonyl)amino]pyridin-4-yl}benzamide

Systematic names

ProgramVersionName
ACDLabs 12.01 2,6-dichloro-N-{2-[(cyclopropylcarbonyl)amino]pyridin-4-yl}benzamide
OpenEye OEToolkits 1.7.6 2,6-bis(chloranyl)-N-[2-(cyclopropylcarbonylamino)pyridin-4-yl]benzamide

Formula

C16 H13 Cl2 N3 O2

Formal charge

0

Molecular weight

350.199 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(Nc1nccc(c1)NC(=O)c2c(Cl)cccc2Cl)C3CC3
SMILES CACTVS 3.370 Clc1cccc(Cl)c1C(=O)Nc2ccnc(NC(=O)C3CC3)c2
SMILES OpenEye OEToolkits 1.7.6 c1cc(c(c(c1)Cl)C(=O)Nc2ccnc(c2)NC(=O)C3CC3)Cl
Canonical SMILES CACTVS 3.370 Clc1cccc(Cl)c1C(=O)Nc2ccnc(NC(=O)C3CC3)c2
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(c(c(c1)Cl)C(=O)Nc2ccnc(c2)NC(=O)C3CC3)Cl

IUPAC InChI

InChI=1S/C16H13Cl2N3O2/c17-11-2-1-3-12(18)14(11)16(23)20-10-6-7-19-13(8-10)21-15(22)9-4-5-9/h1-3,6-9H,4-5H2,(H2,19,20,21,22,23)

IUPAC InChI key

IAFNAEGXTKTGHN-UHFFFAOYSA-N
0X5

wwPDB Information

Atom count

36 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-08-27

Last modified at

2013-06-14

Status

Released

Obsoleted

Not Assigned