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Summary Geometry Related PDB entries

7XB

Summary

Name:	2-[4-[[4-[bis(fluoranyl)methoxy]-2-methyl-phenyl]amino]-2,6-bis(oxidanylidene)-3-[[3,4,5-tris(fluoranyl)phenyl]methyl]-1,3,5-triazin-1-yl]-N-methyl-ethanamide
Formula:	C21 H18 F5 N5 O4
Formal charge:	0
Formula weight:	499.391 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	2-[4-[[4-[bis(fluoranyl)methoxy]-2-methyl-phenyl]amino]-2,6-bis(oxidanylidene)-3-[[3,4,5-tris(fluoranyl)phenyl]methyl]-1,3,5-triazin-1-yl]-~{N}-methyl-ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C21H18F5N5O4/c1-10-5-12(35-18(25)26)3-4-15(10)28-19-29-20(33)31(9-16(32)27-2)21(34)30(19)8-11-6-13(22)17(24)14(23)7-11/h3-7,18H,8-9H2,1-2H3,(H,27,32)(H,28,29,33)
InChIKey	InChI	1.03	JHDIUUFGPILEJO-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CNC(=O)CN1C(=O)N=C(Nc2ccc(OC(F)F)cc2C)N(Cc3cc(F)c(F)c(F)c3)C1=O
SMILES	CACTVS	3.385	CNC(=O)CN1C(=O)N=C(Nc2ccc(OC(F)F)cc2C)N(Cc3cc(F)c(F)c(F)c3)C1=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1cc(ccc1NC2=NC(=O)N(C(=O)N2Cc3cc(c(c(c3)F)F)F)CC(=O)NC)OC(F)F
SMILES	OpenEye OEToolkits	2.0.7	Cc1cc(ccc1NC2=NC(=O)N(C(=O)N2Cc3cc(c(c(c3)F)F)F)CC(=O)NC)OC(F)F

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건을2024-07-24부터공개중

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