BioLiP

PDB

BioLiP

PDB CCD ID:

XKX

Number of entries in BioLiP:

Chemical formula:

C26 H30 Cl N3 O3

InChI:

InChI=1S/C26H30ClN3O3/c1-17-13-20-21(15-30(16-25(31)28(2)3)23(20)14-22(17)27)26(32)29-11-9-18(10-12-29)19-7-5-6-8-24(19)33-4/h5-8,13-15,18H,9-12,16H2,1-4H3

InChIKey:

NLTMTVSREBUMDM-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1cc2c(cc1Cl)n(cc2C(=O)N3CCC(CC3)c4ccccc4OC)CC(=O)N(C)C
CACTVS 3.385	COc1ccccc1C2CCN(CC2)C(=O)c3cn(CC(=O)N(C)C)c4cc(Cl)c(C)cc34
ACDLabs 12.01	O=C(c1cn(CC(=O)N(C)C)c2cc(Cl)c(C)cc21)N1CCC(CC1)c1ccccc1OC

Name:

2-{6-chloro-3-[4-(2-methoxyphenyl)piperidine-1-carbonyl]-5-methyl-1H-indol-1-yl}-N,N-dimethylacetamide

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).