BioLiP

PDB

BioLiP

PDB CCD ID:

A1AST

Number of entries in BioLiP:

Chemical formula:

C23 H21 Cl N2 O2

InChI:

InChI=1S/C23H21ClN2O2/c24-21-9-2-1-5-16(21)10-11-22(27)26-15-19-13-17-6-3-8-20(23(17)28-19)18-7-4-12-25-14-18/h1-9,12,14,19H,10-11,13,15H2,(H,26,27)/t19-/m0/s1

InChIKey:

LZBMDZKYOXRUPA-IBGZPJMESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc(c(c1)CCC(=O)NC[C@@H]2Cc3cccc(c3O2)c4cccnc4)Cl
OpenEye OEToolkits 2.0.7	c1ccc(c(c1)CCC(=O)NCC2Cc3cccc(c3O2)c4cccnc4)Cl
CACTVS 3.385	Clc1ccccc1CCC(=O)NC[CH]2Cc3cccc(c4cccnc4)c3O2
ACDLabs 12.01	Clc1ccccc1CCC(=O)NCC1Cc2cccc(c2O1)c1cccnc1
CACTVS 3.385	Clc1ccccc1CCC(=O)NC[C@@H]2Cc3cccc(c4cccnc4)c3O2

Name:

3-(2-chlorophenyl)-N-{[(2S,7M)-7-(pyridin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}propanamide

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).