BioLiP

PDB

BioLiP

PDB CCD ID:

JOV

Number of entries in BioLiP:

Chemical formula:

C11 H14 Cl N O2

InChI:

InChI=1S/C11H14ClNO2/c1-11(2,7-14)13-10(15)8-4-3-5-9(12)6-8/h3-6,14H,7H2,1-2H3,(H,13,15)

InChIKey:

XZDXDRPMHCVWBK-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CC(C)(CO)NC(=O)c1cccc(c1)Cl
CACTVS 3.385	CC(C)(CO)NC(=O)c1cccc(Cl)c1
ACDLabs 12.01	c1ccc(cc1C(NC(C)(CO)C)=O)Cl

Name:

3-chloro-N-(1-hydroxy-2-methylpropan-2-yl)benzamide

ZINC:

ZINC000000621626

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).