BioLiP

PDB

BioLiP

PDB CCD ID:

JK8

Number of entries in BioLiP:

Chemical formula:

C21 H17 Cl N2 O2

InChI:

InChI=1S/C21H17ClN2O2/c22-18-9-5-4-8-16(18)15-10-11-19-17(12-15)21(24-26-19)25-20(13-23)14-6-2-1-3-7-14/h1-12,20H,13,23H2/t20-/m0/s1

InChIKey:

HHSLFPVGKCXEOG-FQEVSTJZSA-N

SMILES:

Software	SMILES
CACTVS 3.385	NC[CH](Oc1noc2ccc(cc12)c3ccccc3Cl)c4ccccc4
CACTVS 3.385	NC[C@H](Oc1noc2ccc(cc12)c3ccccc3Cl)c4ccccc4
OpenEye OEToolkits 2.0.7	c1ccc(cc1)C(CN)Oc2c3cc(ccc3on2)c4ccccc4Cl
OpenEye OEToolkits 2.0.7	c1ccc(cc1)[C@H](CN)Oc2c3cc(ccc3on2)c4ccccc4Cl

Name:

(2~{R})-2-[[5-(2-chlorophenyl)-1,2-benzoxazol-3-yl]oxy]-2-phenyl-ethanamine

ChEMBL:

CHEMBL4445556

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).