Chemical Components in the PDB

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QVP : Summary

Code

QVP

One-letter code

X

Molecule name

4-phenyl-2-(3-phenylpropyl)-1,3-thiazole-5-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 4-phenyl-2-(3-phenylpropyl)-1,3-thiazole-5-carboxylic acid
OpenEye OEToolkits 2.0.7 4-phenyl-2-(3-phenylpropyl)-1,3-thiazole-5-carboxylic acid

Formula

C19 H17 N O2 S

Formal charge

0

Molecular weight

323.409 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c3c(c2c(C(O)=O)sc(CCCc1ccccc1)n2)cccc3
SMILES CACTVS 3.385 OC(=O)c1sc(CCCc2ccccc2)nc1c3ccccc3
SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)CCCc2nc(c(s2)C(=O)O)c3ccccc3
Canonical SMILES CACTVS 3.385 OC(=O)c1sc(CCCc2ccccc2)nc1c3ccccc3
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)CCCc2nc(c(s2)C(=O)O)c3ccccc3

IUPAC InChI

InChI=1S/C19H17NO2S/c21-19(22)18-17(15-11-5-2-6-12-15)20-16(23-18)13-7-10-14-8-3-1-4-9-14/h1-6,8-9,11-12H,7,10,13H2,(H,21,22)

IUPAC InChI key

WWFYLUZIXCVYBZ-UHFFFAOYSA-N
QVP

wwPDB Information

Atom count

40 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-01-02

Last modified at

2023-04-07

Status

Released

Obsoleted

Not Assigned