BioLiP

PDB

BioLiP

PDB CCD ID:

I33

Number of entries in BioLiP:

Chemical formula:

C16 H17 Cl N2 O S

InChI:

InChI=1S/C16H17ClN2OS/c17-12-3-1-2-11-8-14(21-15(11)12)16(20)18-13-9-19-6-4-10(13)5-7-19/h1-3,8,10,13H,4-7,9H2,(H,18,20)/t13-/m0/s1

InChIKey:

SSRDSYXGYPJKRR-ZDUSSCGKSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc2cc(sc2c(c1)Cl)C(=O)NC3CN4CCC3CC4
OpenEye OEToolkits 2.0.7	c1cc2cc(sc2c(c1)Cl)C(=O)N[C@H]3CN4CCC3CC4
CACTVS 3.385	Clc1cccc2cc(sc12)C(=O)N[CH]3CN4CCC3CC4
CACTVS 3.385	Clc1cccc2cc(sc12)C(=O)N[C@H]3CN4CCC3CC4

Name:

7-chloro-N-(quinuclidin-3-yl)benzo[b]thiophene-2-carboxamide

ChEMBL:

CHEMBL2151572

DrugBank:

DB11726

ZINC:

ZINC000095579362

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).