Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

O97 : Summary

Code

O97

One-letter code

X

Molecule name

4-[5-(cyclopropylcarbamoyl)thiophen-2-yl]-1-benzothiophene-2-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 4-[5-(cyclopropylcarbamoyl)thiophen-2-yl]-1-benzothiophene-2-carboxamide
OpenEye OEToolkits 2.0.7 4-[5-(cyclopropylcarbamoyl)thiophen-2-yl]-1-benzothiophene-2-carboxamide

Formula

C17 H14 N2 O2 S2

Formal charge

0

Molecular weight

342.435 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1(sc(cc1)C(NC2CC2)=O)c4cccc3c4cc(C(N)=O)s3
SMILES CACTVS 3.385 NC(=O)c1sc2cccc(c3sc(cc3)C(=O)NC4CC4)c2c1
SMILES OpenEye OEToolkits 2.0.7 c1cc(c2cc(sc2c1)C(=O)N)c3ccc(s3)C(=O)NC4CC4
Canonical SMILES CACTVS 3.385 NC(=O)c1sc2cccc(c3sc(cc3)C(=O)NC4CC4)c2c1
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(c2cc(sc2c1)C(=O)N)c3ccc(s3)C(=O)NC4CC4

IUPAC InChI

InChI=1S/C17H14N2O2S2/c18-16(20)15-8-11-10(2-1-3-12(11)23-15)13-6-7-14(22-13)17(21)19-9-4-5-9/h1-3,6-9H,4-5H2,(H2,18,20)(H,19,21)

IUPAC InChI key

QYQDTYWXMRWCEU-UHFFFAOYSA-N
O97

wwPDB Information

Atom count

37 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-06-19

Last modified at

2019-07-19

Status

Released

Obsoleted

Not Assigned