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SummaryGeometryRelated PDB entries

RNX

Summary
Name:1-(4-{[2-(4-{(4P)-4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl}piperazin-1-yl)-2-oxoethoxy]methyl}piperidin-1-yl)prop-2-en-1-one
Formula:C28 H38 F2 N10 O4
Formal charge:0
Formula weight:616.663 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.011-(4-{[2-(4-{(4P)-4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl}piperazin-1-yl)-2-oxoethoxy]methyl}piperidin-1-yl)prop-2-en-1-one
OpenEye OEToolkits2.0.71-[4-[[2-[4-[4-[2-azanyl-4-[bis(fluoranyl)methyl]pyrimidin-5-yl]-6-[(3~{S})-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-2-oxidanylidene-ethoxy]methyl]piperidin-1-yl]prop-2-en-1-one

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01C=CC(=O)N1CCC(CC1)COCC(=O)N1CCN(CC1)c1nc(nc(n1)c1cnc(N)nc1C(F)F)N1CCOCC1C
InChIInChI1.06InChI=1S/C28H38F2N10O4/c1-3-21(41)37-6-4-19(5-7-37)16-44-17-22(42)38-8-10-39(11-9-38)27-34-25(20-14-32-26(31)33-23(20)24(29)30)35-28(36-27)40-12-13-43-15-18(40)2/h3,14,18-19,24H,1,4-13,15-17H2,2H3,(H2,31,32,33)/t18-/m0/s1
InChIKeyInChI1.06PVVOFYPFCTWUAT-SFHVURJKSA-N
SMILES_CANONICALCACTVS3.385C[C@H]1COCCN1c2nc(nc(n2)c3cnc(N)nc3C(F)F)N4CCN(CC4)C(=O)COCC5CCN(CC5)C(=O)C=C
SMILESCACTVS3.385C[CH]1COCCN1c2nc(nc(n2)c3cnc(N)nc3C(F)F)N4CCN(CC4)C(=O)COCC5CCN(CC5)C(=O)C=C
SMILES_CANONICALOpenEye OEToolkits2.0.7C[C@H]1COCCN1c2nc(nc(n2)N3CCN(CC3)C(=O)COCC4CCN(CC4)C(=O)C=C)c5cnc(nc5C(F)F)N
SMILESOpenEye OEToolkits2.0.7CC1COCCN1c2nc(nc(n2)N3CCN(CC3)C(=O)COCC4CCN(CC4)C(=O)C=C)c5cnc(nc5C(F)F)N

227111

数据于2024-11-06公开中

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