BioLiP

PDB

BioLiP

PDB CCD ID:

KCZ

Number of entries in BioLiP:

Chemical formula:

C17 H21 N O2

InChI:

InChI=1S/C17H21NO2/c1-13(15-5-3-2-4-6-15)12-18-10-9-14-7-8-16(19)17(20)11-14/h2-8,11,13,18-20H,9-10,12H2,1H3/t13-/m0/s1

InChIKey:

NXTJHSKVIAFFNX-ZDUSSCGKSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[CH](CNCCc1ccc(O)c(O)c1)c2ccccc2
OpenEye OEToolkits 2.0.7	C[C@@H](CNCCc1ccc(c(c1)O)O)c2ccccc2
CACTVS 3.385	C[C@@H](CNCCc1ccc(O)c(O)c1)c2ccccc2
OpenEye OEToolkits 2.0.7	CC(CNCCc1ccc(c(c1)O)O)c2ccccc2

Name:

4-[2-[[(2~{R})-2-phenylpropyl]amino]ethyl]benzene-1,2-diol

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).