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SummaryGeometryRelated PDB entries

AA0

Summary
Name:N-[4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxidanylidene-quinazolin-3-yl]phenyl]-2-morpholin-4-yl-pyridine-4-carboxamide
Formula:C30 H33 N7 O3
Formal charge:0
Formula weight:539.628 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01N-{4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxoquinazolin-3(4H)-yl]phenyl}-2-(morpholin-4-yl)pyridine-4-carboxamide
OpenEye OEToolkits1.9.2N-[4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxidanylidene-quinazolin-3-yl]phenyl]-2-morpholin-4-yl-pyridine-4-carboxamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C2c6cc(N1CCN(C)CC1)ccc6N=CN2c3c(ccc(c3)NC(=O)c4cc(ncc4)N5CCOCC5)C
InChIInChI1.03InChI=1S/C30H33N7O3/c1-21-3-4-23(33-29(38)22-7-8-31-28(17-22)36-13-15-40-16-14-36)18-27(21)37-20-32-26-6-5-24(19-25(26)30(37)39)35-11-9-34(2)10-12-35/h3-8,17-20H,9-16H2,1-2H3,(H,33,38)
InChIKeyInChI1.03BLSPWFIREKMTOA-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CN1CCN(CC1)c2ccc3N=CN(C(=O)c3c2)c4cc(NC(=O)c5ccnc(c5)N6CCOCC6)ccc4C
SMILESCACTVS3.385CN1CCN(CC1)c2ccc3N=CN(C(=O)c3c2)c4cc(NC(=O)c5ccnc(c5)N6CCOCC6)ccc4C
SMILES_CANONICALOpenEye OEToolkits1.9.2Cc1ccc(cc1N2C=Nc3ccc(cc3C2=O)N4CCN(CC4)C)NC(=O)c5ccnc(c5)N6CCOCC6
SMILESOpenEye OEToolkits1.9.2Cc1ccc(cc1N2C=Nc3ccc(cc3C2=O)N4CCN(CC4)C)NC(=O)c5ccnc(c5)N6CCOCC6

218853

PDB entries from 2024-04-24

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