BioLiP

PDB

BioLiP

PDB CCD ID:

YTD

Number of entries in BioLiP:

Chemical formula:

C21 H26 N2 O2

InChI:

InChI=1S/C21H26N2O2/c1-21(2,20(25)16-7-5-4-6-8-16)22-14-15-9-11-18-17(13-15)10-12-19(24)23(18)3/h4-9,11,13,20,22,25H,10,12,14H2,1-3H3/t20-/m0/s1

InChIKey:

QITHCLWWRWXBDJ-FQEVSTJZSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN1C(=O)CCc2cc(CNC(C)(C)[C@@H](O)c3ccccc3)ccc12
OpenEye OEToolkits 2.0.7	CC(C)(C(c1ccccc1)O)NCc2ccc3c(c2)CCC(=O)N3C
OpenEye OEToolkits 2.0.7	CC(C)([C@H](c1ccccc1)O)NCc2ccc3c(c2)CCC(=O)N3C
CACTVS 3.385	CN1C(=O)CCc2cc(CNC(C)(C)[CH](O)c3ccccc3)ccc12
ACDLabs 12.01	CC(C)(NCc1ccc2c(CCC(=O)N2C)c1)C(O)c1ccccc1

Name:

6-({[(1S)-1-hydroxy-2-methyl-1-phenylpropan-2-yl]amino}methyl)-1-methyl-3,4-dihydroquinolin-2(1H)-one

ChEMBL:

CHEMBL5273358

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).