Chemical Components in the PDB

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7PI : Summary

Code

7PI

One-letter code

X

Molecule name

1-((5-phenylthiophen-2-yl)sulfonyl)-1H-pyrazole

Synonyms

IMTVC-212

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 1-(5-phenylthiophen-2-yl)sulfonylpyrazole

Formula

C13 H10 N2 O2 S2

Formal charge

0

Molecular weight

290.361 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 O=[S](=O)(n1cccn1)c2sc(cc2)c3ccccc3
SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)c2ccc(s2)S(=O)(=O)n3cccn3
Canonical SMILES CACTVS 3.385 O=[S](=O)(n1cccn1)c2sc(cc2)c3ccccc3
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)c2ccc(s2)S(=O)(=O)n3cccn3

IUPAC InChI

InChI=1S/C13H10N2O2S2/c16-19(17,15-10-4-9-14-15)13-8-7-12(18-13)11-5-2-1-3-6-11/h1-10H

IUPAC InChI key

UKYIIJUGJLWBAF-UHFFFAOYSA-N
7PI

wwPDB Information

Atom count

29 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-06-02

Last modified at

2023-02-17

Status

Released

Obsoleted

Not Assigned