BioLiP

PDB

BioLiP

PDB CCD ID:

946

Number of entries in BioLiP:

Chemical formula:

C19 H19 N O3

InChI:

InChI=1S/C19H19NO3/c21-17-8-7-16(10-18(17)22)19(23)12-20-11-13-5-6-14-3-1-2-4-15(14)9-13/h1-10,19-23H,11-12H2/t19-/m0/s1

InChIKey:

KSDGEFPHPRYPCZ-IBGZPJMESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1ccc2cc(ccc2c1)CNC[C@@H](c3ccc(c(c3)O)O)O
OpenEye OEToolkits 2.0.6	c1ccc2cc(ccc2c1)CNCC(c3ccc(c(c3)O)O)O
CACTVS 3.385	O[CH](CNCc1ccc2ccccc2c1)c3ccc(O)c(O)c3
CACTVS 3.385	O[C@@H](CNCc1ccc2ccccc2c1)c3ccc(O)c(O)c3

Name:

4-[(1~{R})-2-(naphthalen-2-ylmethylamino)-1-oxidanyl-ethyl]benzene-1,2-diol;
(1-(3,4-dihydroxyphenyl)-2-((naphthalen-1-ylmethyl)amino)ethan-1-one

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).