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SummaryGeometryRelated PDB entries

746

Summary
Name:4-tert-butyl-N-[2-methyl-3-(4-methyl-6-{[4-(morpholin-4-ylcarbonyl)phenyl]amino}-5-oxo-4,5-dihydropyrazin-2-yl)phenyl]benzamide
Synonyms:CGI1746
Formula:C34 H37 N5 O4
Formal charge:0
Formula weight:579.689 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.014-tert-butyl-N-[2-methyl-3-(4-methyl-6-{[4-(morpholin-4-ylcarbonyl)phenyl]amino}-5-oxo-4,5-dihydropyrazin-2-yl)phenyl]benzamide
OpenEye OEToolkits1.7.04-tert-butyl-N-[2-methyl-3-[4-methyl-6-[(4-morpholin-4-ylcarbonylphenyl)amino]-5-oxo-pyrazin-2-yl]phenyl]benzamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(c4ccc(NC3=NC(c2cccc(NC(=O)c1ccc(cc1)C(C)(C)C)c2C)=CN(C3=O)C)cc4)N5CCOCC5
SMILES_CANONICALCACTVS3.370CN1C=C(N=C(Nc2ccc(cc2)C(=O)N3CCOCC3)C1=O)c4cccc(NC(=O)c5ccc(cc5)C(C)(C)C)c4C
SMILESCACTVS3.370CN1C=C(N=C(Nc2ccc(cc2)C(=O)N3CCOCC3)C1=O)c4cccc(NC(=O)c5ccc(cc5)C(C)(C)C)c4C
SMILES_CANONICALOpenEye OEToolkits1.7.0Cc1c(cccc1NC(=O)c2ccc(cc2)C(C)(C)C)C3=CN(C(=O)C(=N3)Nc4ccc(cc4)C(=O)N5CCOCC5)C
SMILESOpenEye OEToolkits1.7.0Cc1c(cccc1NC(=O)c2ccc(cc2)C(C)(C)C)C3=CN(C(=O)C(=N3)Nc4ccc(cc4)C(=O)N5CCOCC5)C
InChIInChI1.03InChI=1S/C34H37N5O4/c1-22-27(7-6-8-28(22)37-31(40)23-9-13-25(14-10-23)34(2,3)4)29-21-38(5)33(42)30(36-29)35-26-15-11-24(12-16-26)32(41)39-17-19-43-20-18-39/h6-16,21H,17-20H2,1-5H3,(H,35,36)(H,37,40)
InChIKeyInChI1.03JIFCFQDXHMUPGP-UHFFFAOYSA-N

224931

건을2024-09-11부터공개중

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