BioLiP

PDB

BioLiP

PDB CCD ID:

A1BGJ

Number of entries in BioLiP:

Chemical formula:

C21 H26 Cl N3 O3

InChI:

InChI=1S/C21H26ClN3O3/c1-21(2,13-26)24-20(28)15-8-17(22)10-18(9-15)23-11-14-5-6-19(27)16(7-14)12-25(3)4/h5-11,26-27H,12-13H2,1-4H3,(H,24,28)/b23-11+

InChIKey:

SVLDALLXLLTUSY-FOKLQQMPSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	CC(C)(CO)NC(=O)c1cc(cc(c1)Cl)N=Cc2ccc(c(c2)CN(C)C)O
CACTVS 3.385	CN(C)Cc1cc(ccc1O)C=Nc2cc(Cl)cc(c2)C(=O)NC(C)(C)CO
OpenEye OEToolkits 3.1.0.0	CC(C)(CO)NC(=O)c1cc(cc(c1)Cl)/N=C/c2ccc(c(c2)CN(C)C)O
ACDLabs 14.52	Clc1cc(cc(/N=C/c2ccc(O)c(CN(C)C)c2)c1)C(=O)NC(C)(C)CO

Name:

3-chloro-5-[(E)-({3-[(dimethylamino)methyl]-4-hydroxyphenyl}methylidene)amino]-N-(1-hydroxy-2-methylpropan-2-yl)benzamide

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).