SEQ2FUN

BioLiP

PDB CCD ID: A1BHC
Number of entries in BioLiP: 2
Chemical formula: C21 H28 Cl N3 O3
InChI: InChI=1S/C21H28ClN3O3/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/h5-10,23,26-27H,11-13H2,1-4H3,(H,24,28)
InChIKey: NMZQZQGOPLMGTE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 14.52Clc1cc(cc(NCc2ccc(O)c(CN(C)C)c2)c1)C(=O)NC(C)(C)CO
CACTVS 3.385CN(C)Cc1cc(CNc2cc(Cl)cc(c2)C(=O)NC(C)(C)CO)ccc1O
OpenEye OEToolkits 3.1.0.0CC(C)(CO)NC(=O)c1cc(cc(c1)Cl)NCc2ccc(c(c2)CN(C)C)O
Name:3-chloro-5-[({3-[(dimethylamino)methyl]-4-hydroxyphenyl}methyl)amino]-N-(1-hydroxy-2-methylpropan-2-yl)benzamide
ChEMBL: CHEMBL5599246
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).