BioLiP

PDB

BioLiP

PDB CCD ID:

IM8

Number of entries in BioLiP:

Chemical formula:

C23 H25 Cl N2 O4

InChI:

InChI=1S/C23H25ClN2O4/c1-4-17(13-27)25-22(28)12-19-14(2)26(21-10-9-18(30-3)11-20(19)21)23(29)15-5-7-16(24)8-6-15/h5-11,17,27H,4,12-13H2,1-3H3,(H,25,28)/t17-/m1/s1

InChIKey:

GKJWXEORYGBJFS-QGZVFWFLSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	Clc1ccc(cc1)C(=O)n3c2ccc(OC)cc2c(c3C)CC(=O)NC(CC)CO
OpenEye OEToolkits 1.5.0	CC[C@H](CO)NC(=O)Cc1c(n(c2c1cc(cc2)OC)C(=O)c3ccc(cc3)Cl)C
CACTVS 3.341	CC[CH](CO)NC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c3ccc(OC)cc13
CACTVS 3.341	CC[C@H](CO)NC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c3ccc(OC)cc13
OpenEye OEToolkits 1.5.0	CCC(CO)NC(=O)Cc1c(n(c2c1cc(cc2)OC)C(=O)c3ccc(cc3)Cl)C

Name:

2-[1-(4-CHLOROBENZOYL)-5-METHOXY-2-METHYL-1H-INDOL-3-YL]-N-[(1R)-1-(HYDROXYMETHYL)PROPYL]ACETAMIDE

ChEMBL:

CHEMBL24957

DrugBank:

DB07981

ZINC:

ZINC000013441194

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).