BioLiP

PDB

BioLiP

PDB CCD ID:

LQ0

Number of entries in BioLiP:

Chemical formula:

C16 H14 Cl N3 O

InChI:

InChI=1S/C16H14ClN3O/c1-11-4-6-18-9-14(11)19-16(21)10-20-7-5-12-2-3-13(17)8-15(12)20/h2-9H,10H2,1H3,(H,19,21)

InChIKey:

YPZKHKYPLKRQED-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1ccncc1NC(=O)Cn2ccc3ccc(Cl)cc23
OpenEye OEToolkits 2.0.7	Cc1ccncc1NC(=O)Cn2ccc3c2cc(cc3)Cl
ACDLabs 12.01	Cc1ccncc1NC(=O)Cn1ccc2ccc(Cl)cc21

Name:

2-(6-chloro-1H-indol-1-yl)-N-(4-methylpyridin-3-yl)acetamide

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).