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BioLiP

PDB CCD ID: WM9
Number of entries in BioLiP: 1
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:
SoftwareSMILES
CACTVS 3.385C[C@]1(OCCC(=N1)N)c2cccc(c2)c3cccc(Cl)c3
ACDLabs 12.01Clc1cccc(c1)c2cc(ccc2)C3(N=C(N)CCO3)C
OpenEye OEToolkits 1.9.2CC1(N=C(CCO1)N)c2cccc(c2)c3cccc(c3)Cl
OpenEye OEToolkits 1.9.2C[C@@]1(N=C(CCO1)N)c2cccc(c2)c3cccc(c3)Cl
CACTVS 3.385C[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, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • 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).

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