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SummaryGeometryRelated PDB entries

VN5

Summary
Name:~{N}'-[2-[1-(4-methoxyphenyl)cyclopropyl]-7-(4-methylpiperazin-1-yl)quinazolin-4-yl]ethane-1,2-diamine
Formula:C25 H32 N6 O
Formal charge:0
Formula weight:432.561 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.7~{N}'-[2-[1-(4-methoxyphenyl)cyclopropyl]-7-(4-methylpiperazin-1-yl)quinazolin-4-yl]ethane-1,2-diamine

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.06InChI=1S/C25H32N6O/c1-30-13-15-31(16-14-30)19-5-8-21-22(17-19)28-24(29-23(21)27-12-11-26)25(9-10-25)18-3-6-20(32-2)7-4-18/h3-8,17H,9-16,26H2,1-2H3,(H,27,28,29)
InChIKeyInChI1.06XTLPTSDXAUSHCD-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385COc1ccc(cc1)C2(CC2)c3nc(NCCN)c4ccc(cc4n3)N5CCN(C)CC5
SMILESCACTVS3.385COc1ccc(cc1)C2(CC2)c3nc(NCCN)c4ccc(cc4n3)N5CCN(C)CC5
SMILES_CANONICALOpenEye OEToolkits2.0.7CN1CCN(CC1)c2ccc3c(c2)nc(nc3NCCN)C4(CC4)c5ccc(cc5)OC
SMILESOpenEye OEToolkits2.0.7CN1CCN(CC1)c2ccc3c(c2)nc(nc3NCCN)C4(CC4)c5ccc(cc5)OC

223532

數據於2024-08-07公開中

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