BioLiP

PDB

BioLiP

PDB CCD ID:

XX7

Number of entries in BioLiP:

Chemical formula:

C20 H23 N O4

InChI:

InChI=1S/C20H23NO4/c22-11-15(12-23)21-10-16(24)13-25-20-9-14-5-1-2-6-17(14)18-7-3-4-8-19(18)20/h1-9,15-16,21-24H,10-13H2/t16-/m0/s1

InChIKey:

WXMOCMHFWHZBSU-INIZCTEOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1ccc2c(c1)cc(c3c2cccc3)OC[C@H](CNC(CO)CO)O
ACDLabs 10.04	OCC(NCC(O)COc2cc3c(c1c2cccc1)cccc3)CO
OpenEye OEToolkits 1.5.0	c1ccc2c(c1)cc(c3c2cccc3)OCC(CNC(CO)CO)O
CACTVS 3.341	OCC(CO)NC[CH](O)COc1cc2ccccc2c3ccccc13
CACTVS 3.341	OCC(CO)NC[C@H](O)COc1cc2ccccc2c3ccccc13

Name:

2-{[(2S)-2-HYDROXY-3-(9-PHENANTHRYLOXY)PROPYL]AMINO}PROPANE-1,3-DIOL

ZINC:

ZINC000016052581

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).