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Summary Geometry Related PDB entries

T8U

Summary

Name:	3-[(4-fluorophenyl)methyl]-1,5-dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-quinazoline-2,4-dione
Formula:	C24 H21 F N2 O5
Formal charge:	0
Formula weight:	436.432 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	3-[(4-fluorophenyl)methyl]-1,5-dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-quinazoline-2,4-dione

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C24H21FN2O5/c1-13-16(22(30)21-18(28)4-3-5-19(21)29)10-11-17-20(13)23(31)27(24(32)26(17)2)12-14-6-8-15(25)9-7-14/h6-11,28H,3-5,12H2,1-2H3
InChIKey	InChI	1.06	HPPMSADUKMIHGS-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1C(=O)N(Cc2ccc(F)cc2)C(=O)c3c(C)c(ccc13)C(=O)C4=C(O)CCCC4=O
SMILES	CACTVS	3.385	CN1C(=O)N(Cc2ccc(F)cc2)C(=O)c3c(C)c(ccc13)C(=O)C4=C(O)CCCC4=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1c(ccc2c1C(=O)N(C(=O)N2C)Cc3ccc(cc3)F)C(=O)C4=C(CCCC4=O)O
SMILES	OpenEye OEToolkits	2.0.7	Cc1c(ccc2c1C(=O)N(C(=O)N2C)Cc3ccc(cc3)F)C(=O)C4=C(CCCC4=O)O

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