Chemical Components in the PDB

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PQH : Summary

Code

PQH

One-letter code

X

Molecule name

2-methyl-5-(trifluoromethyl)-1~{H}-pyrrole-3-carboxylic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 2-methyl-5-(trifluoromethyl)-1~{H}-pyrrole-3-carboxylic acid

Formula

C7 H6 F3 N O2

Formal charge

0

Molecular weight

193.123 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cc1[nH]c(cc1C(O)=O)C(F)(F)F
SMILES OpenEye OEToolkits 2.0.7 Cc1c(cc([nH]1)C(F)(F)F)C(=O)O
Canonical SMILES CACTVS 3.385 Cc1[nH]c(cc1C(O)=O)C(F)(F)F
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1c(cc([nH]1)C(F)(F)F)C(=O)O

IUPAC InChI

InChI=1S/C7H6F3NO2/c1-3-4(6(12)13)2-5(11-3)7(8,9)10/h2,11H,1H3,(H,12,13)

IUPAC InChI key

FZYQYTJVKWEWQJ-UHFFFAOYSA-N
PQH

wwPDB Information

Atom count

19 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-04-27

Last modified at

2020-05-01

Status

Released

Obsoleted

Not Assigned