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Summary Geometry Related PDB entries

R6H

Summary

Name:	~{N}-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoranyl-phenyl]-4-ethoxy-1-(4-fluoranyl-2-methyl-phenyl)pyrazole-3-carboxamide
Formula:	C30 H26 F2 N4 O5
Formal charge:	0
Formula weight:	560.548 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	~{N}-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoranyl-phenyl]-4-ethoxy-1-(4-fluoranyl-2-methyl-phenyl)pyrazole-3-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C30H26F2N4O5/c1-5-40-28-16-36(23-8-6-18(31)12-17(23)2)35-29(28)30(37)34-19-7-9-25(21(32)13-19)41-24-10-11-33-22-15-27(39-4)26(38-3)14-20(22)24/h6-16H,5H2,1-4H3,(H,34,37)
InChIKey	InChI	1.03	ISPBCAXOSOLFME-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCOc1cn(nc1C(=O)Nc2ccc(Oc3ccnc4cc(OC)c(OC)cc34)c(F)c2)c5ccc(F)cc5C
SMILES	CACTVS	3.385	CCOc1cn(nc1C(=O)Nc2ccc(Oc3ccnc4cc(OC)c(OC)cc34)c(F)c2)c5ccc(F)cc5C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCOc1cn(nc1C(=O)Nc2ccc(c(c2)F)Oc3ccnc4c3cc(c(c4)OC)OC)c5ccc(cc5C)F
SMILES	OpenEye OEToolkits	2.0.7	CCOc1cn(nc1C(=O)Nc2ccc(c(c2)F)Oc3ccnc4c3cc(c(c4)OC)OC)c5ccc(cc5C)F

222415

數據於2024-07-10公開中

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