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SummaryGeometryRelated PDB entries

6HJ

Summary
Name:(R)-1-(3-(4-amino-3-(1-methyl-1H-indol-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl)prop-2-en-1-one
Formula:C22 H23 N7 O
Formal charge:0
Formula weight:401.464 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.011-{(3R)-3-[4-amino-3-(1-methyl-1H-indol-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl}prop-2-en-1-one
OpenEye OEToolkits2.0.41-[(3~{R})-3-[4-azanyl-3-(1-methylindol-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c12ncnc(c1c(nn2C3CN(C(/C=C)=O)CCC3)c5c4ccccc4n(c5)C)N
InChIInChI1.03InChI=1S/C22H23N7O/c1-3-18(30)28-10-6-7-14(11-28)29-22-19(21(23)24-13-25-22)20(26-29)16-12-27(2)17-9-5-4-8-15(16)17/h3-5,8-9,12-14H,1,6-7,10-11H2,2H3,(H2,23,24,25)/t14-/m1/s1
InChIKeyInChI1.03KFYRXHYWURCCBT-CQSZACIVSA-N
SMILES_CANONICALCACTVS3.385Cn1cc(c2ccccc12)c3nn([C@@H]4CCCN(C4)C(=O)C=C)c5ncnc(N)c35
SMILESCACTVS3.385Cn1cc(c2ccccc12)c3nn([CH]4CCCN(C4)C(=O)C=C)c5ncnc(N)c35
SMILES_CANONICALOpenEye OEToolkits2.0.4Cn1cc(c2c1cccc2)c3c4c(ncnc4n(n3)[C@@H]5CCCN(C5)C(=O)C=C)N
SMILESOpenEye OEToolkits2.0.4Cn1cc(c2c1cccc2)c3c4c(ncnc4n(n3)C5CCCN(C5)C(=O)C=C)N

222415

건을2024-07-10부터공개중

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