Chemical Components in the PDB

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0XH : Summary

Code

0XH

One-letter code

X

Molecule name

2,6-dichloro-N-[2-({[(1R,2R)-2-fluorocyclopropyl]carbonyl}amino)pyridin-4-yl]benzamide

Systematic names

ProgramVersionName
ACDLabs 12.01 2,6-dichloro-N-[2-({[(1R,2R)-2-fluorocyclopropyl]carbonyl}amino)pyridin-4-yl]benzamide
OpenEye OEToolkits 1.7.6 2,6-bis(chloranyl)-N-[2-[[(1R,2R)-2-fluoranylcyclopropyl]carbonylamino]pyridin-4-yl]benzamide

Formula

C16 H12 Cl2 F N3 O2

Formal charge

0

Molecular weight

368.19 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(Nc1nccc(c1)NC(=O)c2c(Cl)cccc2Cl)C3CC3F
SMILES CACTVS 3.370 F[CH]1C[CH]1C(=O)Nc2cc(NC(=O)c3c(Cl)cccc3Cl)ccn2
SMILES OpenEye OEToolkits 1.7.6 c1cc(c(c(c1)Cl)C(=O)Nc2ccnc(c2)NC(=O)C3CC3F)Cl
Canonical SMILES CACTVS 3.370 F[C@@H]1C[C@@H]1C(=O)Nc2cc(NC(=O)c3c(Cl)cccc3Cl)ccn2
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(c(c(c1)Cl)C(=O)Nc2ccnc(c2)NC(=O)[C@H]3C[C@H]3F)Cl

IUPAC InChI

InChI=1S/C16H12Cl2FN3O2/c17-10-2-1-3-11(18)14(10)16(24)21-8-4-5-20-13(6-8)22-15(23)9-7-12(9)19/h1-6,9,12H,7H2,(H2,20,21,22,23,24)/t9-,12+/m0/s1

IUPAC InChI key

RBNYBLHXBHWSCZ-JOYOIKCWSA-N
0XH

wwPDB Information

Atom count

36 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-08-28

Last modified at

2013-05-24

Status

Released

Obsoleted

Not Assigned