BioLiP

PDB

BioLiP

PDB CCD ID:

OD4

Number of entries in BioLiP:

Chemical formula:

C17 H16 N2 O3 S2

InChI:

InChI=1S/C17H16N2O3S2/c18-7-2-8-19-16(20)14-6-5-13(23-14)10-3-1-4-12-11(10)9-15(24-12)17(21)22/h1,3-6,9H,2,7-8,18H2,(H,19,20)(H,21,22)

InChIKey:

PPVOHCUEWCXUEU-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(c2cc(sc2c1)C(=O)O)c3ccc(s3)C(=O)NCCCN
CACTVS 3.385	NCCCNC(=O)c1sc(cc1)c2cccc3sc(cc23)C(O)=O
ACDLabs 12.01	C(c3ccc(c2c1c(sc(C(=O)O)c1)ccc2)s3)(NCCCN)=O

Name:

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

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).