Chemical Components in the PDB

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H1J : Summary

Code

H1J

One-letter code

X

Molecule name

N-(3-chlorophenyl)-2-(4-fluorophenyl)acetamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(3-chlorophenyl)-2-(4-fluorophenyl)acetamide
OpenEye OEToolkits 2.0.6 ~{N}-(3-chlorophenyl)-2-(4-fluorophenyl)ethanamide

Formula

C14 H11 Cl F N O

Formal charge

0

Molecular weight

263.695 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N(C(Cc1ccc(cc1)F)=O)c2cccc(c2)Cl
SMILES CACTVS 3.385 Fc1ccc(CC(=O)Nc2cccc(Cl)c2)cc1
SMILES OpenEye OEToolkits 2.0.6 c1cc(cc(c1)Cl)NC(=O)Cc2ccc(cc2)F
Canonical SMILES CACTVS 3.385 Fc1ccc(CC(=O)Nc2cccc(Cl)c2)cc1
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(cc(c1)Cl)NC(=O)Cc2ccc(cc2)F

IUPAC InChI

InChI=1S/C14H11ClFNO/c15-11-2-1-3-13(9-11)17-14(18)8-10-4-6-12(16)7-5-10/h1-7,9H,8H2,(H,17,18)

IUPAC InChI key

BNRVDRRNZNBFGG-UHFFFAOYSA-N
H1J

wwPDB Information

Atom count

29 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-06-08

Last modified at

2019-03-22

Status

Released

Obsoleted

Not Assigned