BioLiP

PDB

BioLiP

PDB CCD ID:

Z5G

Number of entries in BioLiP:

Chemical formula:

C16 H14 Cl N O3 S

InChI:

InChI=1S/C16H14ClNO3S/c17-10-7-5-9(6-8-10)14(19)18-15-13(16(20)21)11-3-1-2-4-12(11)22-15/h5-8H,1-4H2,(H,18,19)(H,20,21)

InChIKey:

DUJFDTGMUKWELI-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)c1c2CCCCc2sc1NC(=O)c3ccc(Cl)cc3
ACDLabs 12.01	Clc1ccc(cc1)C(=O)Nc1sc2CCCCc2c1C(=O)O
OpenEye OEToolkits 2.0.7	c1cc(ccc1C(=O)Nc2c(c3c(s2)CCCC3)C(=O)O)Cl

Name:

2-(4-chlorobenzamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid

ChEMBL:

CHEMBL1449663

ZINC:

ZINC000002922863

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).