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SummaryGeometryRelated PDB entries

QK5

Summary
Name:(3-{(3R)-1-[4-(1-benzothiophen-2-yl)pyrimidin-2-yl]piperidin-3-yl}-2-methyl-1H-pyrrolo[2,3-b]pyridin-1-yl)acetonitrile
Formula:C27 H24 N6 S
Formal charge:0
Formula weight:464.585 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(3-{(3R)-1-[4-(1-benzothiophen-2-yl)pyrimidin-2-yl]piperidin-3-yl}-2-methyl-1H-pyrrolo[2,3-b]pyridin-1-yl)acetonitrile
OpenEye OEToolkits1.7.02-[3-[(3R)-1-[4-(1-benzothiophen-2-yl)pyrimidin-2-yl]piperidin-3-yl]-2-methyl-pyrrolo[2,3-b]pyridin-1-yl]ethanenitrile

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01N#CCn2c1ncccc1c(c2C)C6CCCN(c3nccc(n3)c5sc4ccccc4c5)C6
SMILES_CANONICALCACTVS3.370Cc1n(CC#N)c2ncccc2c1[C@H]3CCCN(C3)c4nccc(n4)c5sc6ccccc6c5
SMILESCACTVS3.370Cc1n(CC#N)c2ncccc2c1[CH]3CCCN(C3)c4nccc(n4)c5sc6ccccc6c5
SMILES_CANONICALOpenEye OEToolkits1.7.0Cc1c(c2cccnc2n1CC#N)[C@H]3CCCN(C3)c4nccc(n4)c5cc6ccccc6s5
SMILESOpenEye OEToolkits1.7.0Cc1c(c2cccnc2n1CC#N)C3CCCN(C3)c4nccc(n4)c5cc6ccccc6s5
InChIInChI1.03InChI=1S/C27H24N6S/c1-18-25(21-8-4-12-29-26(21)33(18)15-11-28)20-7-5-14-32(17-20)27-30-13-10-22(31-27)24-16-19-6-2-3-9-23(19)34-24/h2-4,6,8-10,12-13,16,20H,5,7,14-15,17H2,1H3/t20-/m0/s1
InChIKeyInChI1.03OZRJTNXVIRAQAD-FQEVSTJZSA-N

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PDB entries from 2024-10-16

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