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SummaryGeometryRelated PDB entries

A1JVO

Summary
Name:(1~{S})-1-[2-[4-(6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine
Formula:C26 H28 F N7 O2
Formal charge:0
Formula weight:489.545 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.7(1~{S})-1-[2-[4-(6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.06InChI=1S/C26H28FN7O2/c1-26(28,17-4-6-19(27)7-5-17)18-14-29-25(30-15-18)34-10-8-33(9-11-34)24-20-12-22(35-2)23(36-3)13-21(20)31-16-32-24/h4-7,12-16H,8-11,28H2,1-3H3/t26-/m0/s1
InChIKeyInChI1.06YESJNTYKZMGBIL-SANMLTNESA-N
SMILES_CANONICALCACTVS3.385COc1cc2ncnc(N3CCN(CC3)c4ncc(cn4)[C@@](C)(N)c5ccc(F)cc5)c2cc1OC
SMILESCACTVS3.385COc1cc2ncnc(N3CCN(CC3)c4ncc(cn4)[C](C)(N)c5ccc(F)cc5)c2cc1OC
SMILES_CANONICALOpenEye OEToolkits2.0.7C[C@](c1ccc(cc1)F)(c2cnc(nc2)N3CCN(CC3)c4c5cc(c(cc5ncn4)OC)OC)N
SMILESOpenEye OEToolkits2.0.7CC(c1ccc(cc1)F)(c2cnc(nc2)N3CCN(CC3)c4c5cc(c(cc5ncn4)OC)OC)N

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PDB entries from 2026-07-22

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