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SummaryGeometryRelated PDB entries

AM7

Summary
Name:2-benzyl-5-(3-fluoro-4-{[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxy}phenyl)-3-methylpyrimidin-4(3H)-one
Formula:C35 H35 F N4 O5
Formal charge:0
Formula weight:610.675 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.042-benzyl-5-(3-fluoro-4-{[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxy}phenyl)-3-methylpyrimidin-4(3H)-one
OpenEye OEToolkits1.5.05-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxy-phenyl]-3-methyl-2-(phenylmethyl)pyrimidin-4-one

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C1N(C(=NC=C1c5ccc(Oc4ccnc3cc(OCCCN2CCOCC2)c(OC)cc34)c(F)c5)Cc6ccccc6)C
SMILES_CANONICALCACTVS3.341COc1cc2c(Oc3ccc(cc3F)C4=CN=C(Cc5ccccc5)N(C)C4=O)ccnc2cc1OCCCN6CCOCC6
SMILESCACTVS3.341COc1cc2c(Oc3ccc(cc3F)C4=CN=C(Cc5ccccc5)N(C)C4=O)ccnc2cc1OCCCN6CCOCC6
SMILES_CANONICALOpenEye OEToolkits1.5.0CN1C(=NC=C(C1=O)c2ccc(c(c2)F)Oc3ccnc4c3cc(c(c4)OCCCN5CCOCC5)OC)Cc6ccccc6
SMILESOpenEye OEToolkits1.5.0CN1C(=NC=C(C1=O)c2ccc(c(c2)F)Oc3ccnc4c3cc(c(c4)OCCCN5CCOCC5)OC)Cc6ccccc6
InChIInChI1.03InChI=1S/C35H35FN4O5/c1-39-34(19-24-7-4-3-5-8-24)38-23-27(35(39)41)25-9-10-31(28(36)20-25)45-30-11-12-37-29-22-33(32(42-2)21-26(29)30)44-16-6-13-40-14-17-43-18-15-40/h3-5,7-12,20-23H,6,13-19H2,1-2H3
InChIKeyInChI1.03PEGWVOKOYYAQEV-UHFFFAOYSA-N

222415

건을2024-07-10부터공개중

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