BioLiP

PDB

BioLiP

PDB CCD ID:

WM9

Number of entries in BioLiP:

Chemical formula:

C17 H17 Cl N2 O

InChI:

InChI=1S/C17H17ClN2O/c1-17(20-16(19)8-9-21-17)14-6-2-4-12(10-14)13-5-3-7-15(18)11-13/h2-7,10-11H,8-9H2,1H3,(H2,19,20)/t17-/m0/s1

InChIKey:

DAWFJSNCVYTRMO-KRWDZBQOSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[C@]1(OCCC(=N1)N)c2cccc(c2)c3cccc(Cl)c3
ACDLabs 12.01	Clc1cccc(c1)c2cc(ccc2)C3(N=C(N)CCO3)C
OpenEye OEToolkits 1.9.2	CC1(N=C(CCO1)N)c2cccc(c2)c3cccc(c3)Cl
OpenEye OEToolkits 1.9.2	C[C@@]1(N=C(CCO1)N)c2cccc(c2)c3cccc(c3)Cl
CACTVS 3.385	C[C]1(OCCC(=N1)N)c2cccc(c2)c3cccc(Cl)c3

Name:

(2S)-2-[3-(3-chlorophenyl)phenyl]-2-methyl-5,6-dihydro-1,3-oxazin-4-amine

ZINC:

ZINC000095920533

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).