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Summary Geometry Related PDB entries

X3C

Summary

Name:	6-chloranyl-3-(2,5-dimethylpyrazol-3-yl)-1-methyl-7-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-quinazoline-2,4-dione
Formula:	C21 H19 Cl N4 O5
Formal charge:	0
Formula weight:	442.852 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	6-chloranyl-3-(2,5-dimethylpyrazol-3-yl)-1-methyl-7-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-quinazoline-2,4-dione

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C21H19ClN4O5/c1-10-7-17(25(3)23-10)26-20(30)12-8-13(22)11(9-14(12)24(2)21(26)31)19(29)18-15(27)5-4-6-16(18)28/h7-9,27H,4-6H2,1-3H3
InChIKey	InChI	1.06	OTOKFAYZSFECBQ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1nc(C)cc1N2C(=O)N(C)c3cc(c(Cl)cc3C2=O)C(=O)C4=C(O)CCCC4=O
SMILES	CACTVS	3.385	Cn1nc(C)cc1N2C(=O)N(C)c3cc(c(Cl)cc3C2=O)C(=O)C4=C(O)CCCC4=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1cc(n(n1)C)N2C(=O)c3cc(c(cc3N(C2=O)C)C(=O)C4=C(CCCC4=O)O)Cl
SMILES	OpenEye OEToolkits	2.0.7	Cc1cc(n(n1)C)N2C(=O)c3cc(c(cc3N(C2=O)C)C(=O)C4=C(CCCC4=O)O)Cl

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