BioLiP

PDB

BioLiP

PDB CCD ID:

A1CWK

Number of entries in BioLiP:

Chemical formula:

C13 H15 Cl N2

InChI:

InChI=1S/C13H15ClN2/c1-9-8-16(11-4-5-15-7-11)13-3-2-10(14)6-12(9)13/h2-3,6,8,11,15H,4-5,7H2,1H3/t11-/m1/s1

InChIKey:

RHUVUFHZPQAPAH-LLVKDONJSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	Cc1cn(c2c1cc(cc2)Cl)C3CCNC3
OpenEye OEToolkits 3.1.0.0	Cc1cn(c2c1cc(cc2)Cl)[C@@H]3CCNC3
ACDLabs 14.52	Clc1cc2c(cc1)n(cc2C)C1CCNC1
CACTVS 3.385	Cc1cn([CH]2CCNC2)c3ccc(Cl)cc13
CACTVS 3.385	Cc1cn([C@@H]2CCNC2)c3ccc(Cl)cc13

Name:

5-chloro-3-methyl-1-[(3R)-pyrrolidin-3-yl]-1H-indole

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).