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Summary Geometry Related PDB entries

CV3

Summary

Name:	(3~{Z})-4-methyl-3-[[4-(trifluoromethyl)phenyl]methylidene]-1~{H}-1,4-benzodiazepine-2,5-dione
Formula:	C18 H13 F3 N2 O2
Formal charge:	0
Formula weight:	346.303 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	(3~{Z})-4-methyl-3-[[4-(trifluoromethyl)phenyl]methylidene]-1~{H}-1,4-benzodiazepine-2,5-dione

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C18H13F3N2O2/c1-23-15(10-11-6-8-12(9-7-11)18(19,20)21)16(24)22-14-5-3-2-4-13(14)17(23)25/h2-10H,1H3,(H,22,24)/b15-10-
InChIKey	InChI	1.03	NVEJUUHKRHQWHW-GDNBJRDFSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1C(=O)c2ccccc2NC(=O)\C1=C\c3ccc(cc3)C(F)(F)F
SMILES	CACTVS	3.385	CN1C(=O)c2ccccc2NC(=O)C1=Cc3ccc(cc3)C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN1/C(=C\c2ccc(cc2)C(F)(F)F)/C(=O)Nc3ccccc3C1=O
SMILES	OpenEye OEToolkits	2.0.7	CN1C(=Cc2ccc(cc2)C(F)(F)F)C(=O)Nc3ccccc3C1=O

222926

数据于2024-07-24公开中

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