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SummaryGeometryRelated PDB entries

2Q7

Summary
Name:N-[2-(4-{4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-(morpholin-4-yl)-1,3,5-triazin-2-yl}piperazin-1-yl)-2-oxoethyl]-1-(prop-2-enoyl)piperidine-4-carboxamide
Formula:C27 H35 F2 N11 O4
Formal charge:0
Formula weight:615.635 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.01N-[2-(4-{4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-(morpholin-4-yl)-1,3,5-triazin-2-yl}piperazin-1-yl)-2-oxoethyl]-1-(prop-2-enoyl)piperidine-4-carboxamide
OpenEye OEToolkits2.0.7~{N}-[2-[4-[4-[2-azanyl-4-[bis(fluoranyl)methyl]pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-2-oxidanylidene-ethyl]-1-prop-2-enoyl-piperidine-4-carboxamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01C=CC(=O)N1CCC(CC1)C(=O)NCC(=O)N1CCN(CC1)c1nc(nc(n1)c1cnc(N)nc1C(F)F)N1CCOCC1
InChIInChI1.03InChI=1S/C27H35F2N11O4/c1-2-19(41)37-5-3-17(4-6-37)24(43)31-16-20(42)38-7-9-39(10-8-38)26-34-23(18-15-32-25(30)33-21(18)22(28)29)35-27(36-26)40-11-13-44-14-12-40/h2,15,17,22H,1,3-14,16H2,(H,31,43)(H2,30,32,33)
InChIKeyInChI1.03YAPSKJOBRAWBJI-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Nc1ncc(c2nc(nc(n2)N3CCN(CC3)C(=O)CNC(=O)C4CCN(CC4)C(=O)C=C)N5CCOCC5)c(n1)C(F)F
SMILESCACTVS3.385Nc1ncc(c2nc(nc(n2)N3CCN(CC3)C(=O)CNC(=O)C4CCN(CC4)C(=O)C=C)N5CCOCC5)c(n1)C(F)F
SMILES_CANONICALOpenEye OEToolkits2.0.7C=CC(=O)N1CCC(CC1)C(=O)NCC(=O)N2CCN(CC2)c3nc(nc(n3)N4CCOCC4)c5cnc(nc5C(F)F)N
SMILESOpenEye OEToolkits2.0.7C=CC(=O)N1CCC(CC1)C(=O)NCC(=O)N2CCN(CC2)c3nc(nc(n3)N4CCOCC4)c5cnc(nc5C(F)F)N

223532

PDB entries from 2024-08-07

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