Chemical Components in the PDB

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OD1 : Summary

Code

OD1

One-letter code

X

Molecule name

4-{5-[(3-aminopropyl)carbamoyl]thiophen-2-yl}-1-benzothiophene-2-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 4-{5-[(3-aminopropyl)carbamoyl]thiophen-2-yl}-1-benzothiophene-2-carboxamide
OpenEye OEToolkits 2.0.7 4-[5-(3-azanylpropylcarbamoyl)thiophen-2-yl]-1-benzothiophene-2-carboxamide

Formula

C17 H17 N3 O2 S2

Formal charge

0

Molecular weight

359.466 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1ccc3c(c1c2ccc(C(NCCCN)=O)s2)cc(C(=O)N)s3
SMILES CACTVS 3.385 NCCCNC(=O)c1sc(cc1)c2cccc3sc(cc23)C(N)=O
SMILES OpenEye OEToolkits 2.0.7 c1cc(c2cc(sc2c1)C(=O)N)c3ccc(s3)C(=O)NCCCN
Canonical SMILES CACTVS 3.385 NCCCNC(=O)c1sc(cc1)c2cccc3sc(cc23)C(N)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(c2cc(sc2c1)C(=O)N)c3ccc(s3)C(=O)NCCCN

IUPAC InChI

InChI=1S/C17H17N3O2S2/c18-7-2-8-20-17(22)14-6-5-13(23-14)10-3-1-4-12-11(10)9-15(24-12)16(19)21/h1,3-6,9H,2,7-8,18H2,(H2,19,21)(H,20,22)

IUPAC InChI key

FMTKEOGINPLCJD-UHFFFAOYSA-N
OD1

wwPDB Information

Atom count

41 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-06-20

Last modified at

2019-07-19

Status

Released

Obsoleted

Not Assigned