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SummaryGeometryRelated PDB entries

QH4

Summary
Name:{(2S)-4-[2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-7-(naphthalen-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-1-propanoylpiperazin-2-yl}acetonitrile
Formula:C32 H39 N7 O2
Formal charge:0
Formula weight:553.698 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.01{(2S)-4-[2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-7-(naphthalen-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-1-propanoylpiperazin-2-yl}acetonitrile
OpenEye OEToolkits2.0.72-[(2~{S})-4-[2-[[(2~{S})-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5~{H}-pyrido[3,4-d]pyrimidin-4-yl]-1-propanoyl-piperazin-2-yl]ethanenitrile

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01C(C#N)C1CN(CCN1C(=O)CC)c2nc(nc3CN(CCc23)c4c5c(ccc4)cccc5)OCC6CCCN6C
InChIInChI1.03InChI=1S/C32H39N7O2/c1-3-30(40)39-19-18-38(20-24(39)13-15-33)31-27-14-17-37(29-12-6-9-23-8-4-5-11-26(23)29)21-28(27)34-32(35-31)41-22-25-10-7-16-36(25)2/h4-6,8-9,11-12,24-25H,3,7,10,13-14,16-22H2,1-2H3/t24-,25-/m0/s1
InChIKeyInChI1.03CRZFLRFKRKGUET-DQEYMECFSA-N
SMILES_CANONICALCACTVS3.385CCC(=O)N1CCN(C[C@@H]1CC#N)c2nc(OC[C@@H]3CCCN3C)nc4CN(CCc24)c5cccc6ccccc56
SMILESCACTVS3.385CCC(=O)N1CCN(C[CH]1CC#N)c2nc(OC[CH]3CCCN3C)nc4CN(CCc24)c5cccc6ccccc56
SMILES_CANONICALOpenEye OEToolkits2.0.7CCC(=O)N1CCN(C[C@@H]1CC#N)c2c3c(nc(n2)OC[C@@H]4CCCN4C)CN(CC3)c5cccc6c5cccc6
SMILESOpenEye OEToolkits2.0.7CCC(=O)N1CCN(CC1CC#N)c2c3c(nc(n2)OCC4CCCN4C)CN(CC3)c5cccc6c5cccc6

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PDB entries from 2024-07-17

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