Chemical Components in the PDB

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1HX : Summary

Code

1HX

One-letter code

X

Molecule name

N-[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]-5-cyano-1-methyl-1H-pyrrole-2-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]-5-cyano-1-methyl-1H-pyrrole-2-carboxamide
OpenEye OEToolkits 1.7.6 N-[(1S)-1-(2-chloranyl-6-fluoranyl-phenyl)ethyl]-5-cyano-1-methyl-pyrrole-2-carboxamide

Formula

C15 H13 Cl F N3 O

Formal charge

0

Molecular weight

305.735 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(c1ccc(C#N)n1C)NC(c2c(F)cccc2Cl)C
SMILES CACTVS 3.370 C[CH](NC(=O)c1ccc(C#N)n1C)c2c(F)cccc2Cl
SMILES OpenEye OEToolkits 1.7.6 CC(c1c(cccc1Cl)F)NC(=O)c2ccc(n2C)C#N
Canonical SMILES CACTVS 3.370 C[C@H](NC(=O)c1ccc(C#N)n1C)c2c(F)cccc2Cl
Canonical SMILES OpenEye OEToolkits 1.7.6 C[C@@H](c1c(cccc1Cl)F)NC(=O)c2ccc(n2C)C#N

IUPAC InChI

InChI=1S/C15H13ClFN3O/c1-9(14-11(16)4-3-5-12(14)17)19-15(21)13-7-6-10(8-18)20(13)2/h3-7,9H,1-2H3,(H,19,21)/t9-/m0/s1

IUPAC InChI key

OVRPUVGBRNDNAS-VIFPVBQESA-N
1HX

wwPDB Information

Atom count

34 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-02-08

Last modified at

2013-03-08

Status

Released

Obsoleted

Not Assigned