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Summary Geometry Related PDB entries

WM9

Summary

Name:	(2S)-2-[3-(3-chlorophenyl)phenyl]-2-methyl-5,6-dihydro-1,3-oxazin-4-amine
Formula:	C17 H17 Cl N2 O
Formal charge:	0
Formula weight:	300.783 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2S)-2-(3'-chlorobiphenyl-3-yl)-2-methyl-5,6-dihydro-2H-1,3-oxazin-4-amine
OpenEye OEToolkits	1.9.2	(2S)-2-[3-(3-chlorophenyl)phenyl]-2-methyl-5,6-dihydro-1,3-oxazin-4-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1cccc(c1)c2cc(ccc2)C3(N=C(N)CCO3)C
InChI	InChI	1.03	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	InChI	1.03	DAWFJSNCVYTRMO-KRWDZBQOSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@]1(OCCC(=N1)N)c2cccc(c2)c3cccc(Cl)c3
SMILES	CACTVS	3.385	C[C]1(OCCC(=N1)N)c2cccc(c2)c3cccc(Cl)c3
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	C[C@@]1(N=C(CCO1)N)c2cccc(c2)c3cccc(c3)Cl
SMILES	OpenEye OEToolkits	1.9.2	CC1(N=C(CCO1)N)c2cccc(c2)c3cccc(c3)Cl

224201

数据于2024-08-28公开中

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