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Summary Geometry Related PDB entries

9ZJ

Summary

Name:	(2R,4S)-6-chloro-4-(cyclopropylethynyl)-2-methyl-4-(trifluoromethyl)-1,4-dihydro-2H-3,1-benzoxazine
Formula:	C15 H13 Cl F3 N O
Formal charge:	0
Formula weight:	315.718 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2R,4S)-6-chloro-4-(cyclopropylethynyl)-2-methyl-4-(trifluoromethyl)-1,4-dihydro-2H-3,1-benzoxazine
OpenEye OEToolkits	2.0.6	(2~{R},4~{S})-6-chloranyl-4-(2-cyclopropylethynyl)-2-methyl-4-(trifluoromethyl)-1,2-dihydro-3,1-benzoxazine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C1C(C1)C#CC2(OC(C)Nc3c2cc(cc3)Cl)C(F)(F)F
InChI	InChI	1.03	InChI=1S/C15H13ClF3NO/c1-9-20-13-5-4-11(16)8-12(13)14(21-9,15(17,18)19)7-6-10-2-3-10/h4-5,8-10,20H,2-3H2,1H3/t9-,14+/m1/s1
InChIKey	InChI	1.03	IMPMOBJZWFZYGR-OTYXRUKQSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H]1Nc2ccc(Cl)cc2[C@@](O1)(C#CC3CC3)C(F)(F)F
SMILES	CACTVS	3.385	C[CH]1Nc2ccc(Cl)cc2[C](O1)(C#CC3CC3)C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	C[C@@H]1Nc2ccc(cc2[C@@](O1)(C#CC3CC3)C(F)(F)F)Cl
SMILES	OpenEye OEToolkits	2.0.6	CC1Nc2ccc(cc2C(O1)(C#CC3CC3)C(F)(F)F)Cl

218500

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