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SummaryGeometryRelated PDB entries

N42

Summary
Name:N-[3-(5-{[3-(acryloylamino)-4-(morpholine-4-carbonyl)phenyl]amino}-1-methyl-6-oxo-1,6-dihydropyridin-3-yl)-2-methylphenyl]-4-tert-butylbenzamide
Formula:C38 H41 N5 O5
Formal charge:0
Formula weight:647.763 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01N-[3-(5-{[3-(acryloylamino)-4-(morpholine-4-carbonyl)phenyl]amino}-1-methyl-6-oxo-1,6-dihydropyridin-3-yl)-2-methylphenyl]-4-tert-butylbenzamide
OpenEye OEToolkits2.0.44-~{tert}-butyl-~{N}-[2-methyl-3-[1-methyl-5-[[4-morpholin-4-ylcarbonyl-3-(prop-2-enoylamino)phenyl]amino]-6-oxidanylidene-pyridin-3-yl]phenyl]benzamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01C=[C@H]C(=O)Nc2c(C(=O)N1CCOCC1)ccc(c2)NC3=CC(=CN(C3=O)C)c4cccc(c4C)NC(=O)c5ccc(cc5)C(C)(C)C
InChIInChI1.03InChI=1S/C38H41N5O5/c1-7-34(44)40-32-22-28(15-16-30(32)36(46)43-17-19-48-20-18-43)39-33-21-26(23-42(6)37(33)47)29-9-8-10-31(24(29)2)41-35(45)25-11-13-27(14-12-25)38(3,4)5/h7-16,21-23,39H,1,17-20H2,2-6H3,(H,40,44)(H,41,45)
InChIKeyInChI1.03UBXBHXGYYBYXOB-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CN1C=C(C=C(Nc2ccc(C(=O)N3CCOCC3)c(NC(=O)C=C)c2)C1=O)c4cccc(NC(=O)c5ccc(cc5)C(C)(C)C)c4C
SMILESCACTVS3.385CN1C=C(C=C(Nc2ccc(C(=O)N3CCOCC3)c(NC(=O)C=C)c2)C1=O)c4cccc(NC(=O)c5ccc(cc5)C(C)(C)C)c4C
SMILES_CANONICALOpenEye OEToolkits2.0.4Cc1c(cccc1NC(=O)c2ccc(cc2)C(C)(C)C)C3=CN(C(=O)C(=C3)Nc4ccc(c(c4)NC(=O)C=C)C(=O)N5CCOCC5)C
SMILESOpenEye OEToolkits2.0.4Cc1c(cccc1NC(=O)c2ccc(cc2)C(C)(C)C)C3=CN(C(=O)C(=C3)Nc4ccc(c(c4)NC(=O)C=C)C(=O)N5CCOCC5)C

222415

건을2024-07-10부터공개중

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