Chemical Components in the PDB

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ZOM : Summary

Code

ZOM

One-letter code

X

Molecule name

[5-(4-chlorobenzoyl)-1,4-dimethyl-1H-pyrrol-2-yl]acetic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 [5-(4-chlorobenzoyl)-1,4-dimethyl-1H-pyrrol-2-yl]acetic acid
OpenEye OEToolkits 1.7.0 2-[5-(4-chlorophenyl)carbonyl-1,4-dimethyl-pyrrol-2-yl]ethanoic acid

Formula

C15 H14 Cl N O3

Formal charge

0

Molecular weight

291.73 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(c1c(cc(n1C)CC(=O)O)C)c2ccc(Cl)cc2
SMILES CACTVS 3.370 Cn1c(CC(O)=O)cc(C)c1C(=O)c2ccc(Cl)cc2
SMILES OpenEye OEToolkits 1.7.0 Cc1cc(n(c1C(=O)c2ccc(cc2)Cl)C)CC(=O)O
Canonical SMILES CACTVS 3.370 Cn1c(CC(O)=O)cc(C)c1C(=O)c2ccc(Cl)cc2
Canonical SMILES OpenEye OEToolkits 1.7.0 Cc1cc(n(c1C(=O)c2ccc(cc2)Cl)C)CC(=O)O

IUPAC InChI

InChI=1S/C15H14ClNO3/c1-9-7-12(8-13(18)19)17(2)14(9)15(20)10-3-5-11(16)6-4-10/h3-7H,8H2,1-2H3,(H,18,19)

IUPAC InChI key

ZXVNMYWKKDOREA-UHFFFAOYSA-N
ZOM

wwPDB Information

Atom count

34 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAD

Is modified

No

Standard parent

Not Assigned

Defined at

2011-03-29

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned