BioLiP

PDB

BioLiP

PDB CCD ID:

OD1

Number of entries in BioLiP:

Chemical formula:

C17 H17 N3 O2 S2

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)

InChIKey:

FMTKEOGINPLCJD-UHFFFAOYSA-N

SMILES:

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

Name:

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

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).