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Summary Geometry Related PDB entries

MT4

Summary

Name:	5-{4-[(6,7-dimethoxyquinolin-4-yl)oxy]-3-fluorophenyl}-2-[(4-fluorophenyl)amino]-3-methylpyrimidin-4(3H)-one
Formula:	C28 H22 F2 N4 O4
Formal charge:	0
Formula weight:	516.495 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	5-{4-[(6,7-dimethoxyquinolin-4-yl)oxy]-3-fluorophenyl}-2-[(4-fluorophenyl)amino]-3-methylpyrimidin-4(3H)-one
OpenEye OEToolkits	1.5.0	5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoro-phenyl]-2-[(4-fluorophenyl)amino]-3-methyl-pyrimidin-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Fc5c(Oc1c2cc(OC)c(OC)cc2ncc1)ccc(C4=CN=C(Nc3ccc(F)cc3)N(C4=O)C)c5
SMILES_CANONICAL	CACTVS	3.341	COc1cc2nccc(Oc3ccc(cc3F)C4=CN=C(Nc5ccc(F)cc5)N(C)C4=O)c2cc1OC
SMILES	CACTVS	3.341	COc1cc2nccc(Oc3ccc(cc3F)C4=CN=C(Nc5ccc(F)cc5)N(C)C4=O)c2cc1OC
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CN1C(=O)C(=CN=C1Nc2ccc(cc2)F)c3ccc(c(c3)F)Oc4ccnc5c4cc(c(c5)OC)OC
SMILES	OpenEye OEToolkits	1.5.0	CN1C(=O)C(=CN=C1Nc2ccc(cc2)F)c3ccc(c(c3)F)Oc4ccnc5c4cc(c(c5)OC)OC
InChI	InChI	1.03	InChI=1S/C28H22F2N4O4/c1-34-27(35)20(15-32-28(34)33-18-7-5-17(29)6-8-18)16-4-9-24(21(30)12-16)38-23-10-11-31-22-14-26(37-3)25(36-2)13-19(22)23/h4-15H,1-3H3,(H,32,33)
InChIKey	InChI	1.03	DUTNABYDBFVZOA-UHFFFAOYSA-N

222415

PDB entries from 2024-07-10

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