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Summary Geometry Related PDB entries

XZ4

Summary

Name:	methyl 2-[[3-[[2,4-bis(fluoranyl)phenyl]methylcarbamoyl]-7-methoxy-1-oxidanyl-2-oxidanylidene-1,8-naphthyridin-4-yl]amino]ethanoate
Formula:	C20 H18 F2 N4 O6
Formal charge:	0
Formula weight:	448.377 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.6	methyl 2-[[3-[[2,4-bis(fluoranyl)phenyl]methylcarbamoyl]-7-methoxy-1-oxidanyl-2-oxidanylidene-1,8-naphthyridin-4-yl]amino]ethanoate

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C20H18F2N4O6/c1-31-14-6-5-12-17(23-9-15(27)32-2)16(20(29)26(30)18(12)25-14)19(28)24-8-10-3-4-11(21)7-13(10)22/h3-7,23,30H,8-9H2,1-2H3,(H,24,28)
InChIKey	InChI	1.03	NXNKYHOHXLLTIR-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COC(=O)CNC1=C(C(=O)NCc2ccc(F)cc2F)C(=O)N(O)c3nc(OC)ccc13
SMILES	CACTVS	3.385	COC(=O)CNC1=C(C(=O)NCc2ccc(F)cc2F)C(=O)N(O)c3nc(OC)ccc13
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	COc1ccc2c(n1)N(C(=O)C(=C2NCC(=O)OC)C(=O)NCc3ccc(cc3F)F)O
SMILES	OpenEye OEToolkits	2.0.6	COc1ccc2c(n1)N(C(=O)C(=C2NCC(=O)OC)C(=O)NCc3ccc(cc3F)F)O

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