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BioLiP

PDB CCD ID: I33
Number of entries in BioLiP: 20
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:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc2cc(sc2c(c1)Cl)C(=O)NC3CN4CCC3CC4
OpenEye OEToolkits 2.0.7c1cc2cc(sc2c(c1)Cl)C(=O)N[C@H]3CN4CCC3CC4
CACTVS 3.385Clc1cccc2cc(sc12)C(=O)N[CH]3CN4CCC3CC4
CACTVS 3.385Clc1cccc2cc(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, Peter L 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).

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