BioLiP

PDB

BioLiP

PDB CCD ID:

A1B1J

Number of entries in BioLiP:

Chemical formula:

C20 H25 N O2

InChI:

InChI=1S/C20H25NO2/c1-14-9-15(2)11-17(10-14)12-16(3)13-20(22)21-18-7-5-6-8-19(18)23-4/h5-11,16H,12-13H2,1-4H3,(H,21,22)/t16-/m1/s1

InChIKey:

XJYBAKSVSQKCNC-MRXNPFEDSA-N

SMILES:

Software	SMILES
ACDLabs 14.52	COc1ccccc1NC(=O)CC(C)Cc1cc(C)cc(C)c1
OpenEye OEToolkits 3.1.0.0	Cc1cc(cc(c1)C[C@@H](C)CC(=O)Nc2ccccc2OC)C
CACTVS 3.385	COc1ccccc1NC(=O)C[CH](C)Cc2cc(C)cc(C)c2
OpenEye OEToolkits 3.1.0.0	Cc1cc(cc(c1)CC(C)CC(=O)Nc2ccccc2OC)C
CACTVS 3.385	COc1ccccc1NC(=O)C[C@H](C)Cc2cc(C)cc(C)c2

Name:

(3R)-4-(3,5-dimethylphenyl)-N-(2-methoxyphenyl)-3-methylbutanamide

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).