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SummaryGeometryRelated PDB entries

A1DAP

Summary
Name:2-[(3R)-3-(1-{1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)-1H-pyrazolo[3,4-b]pyrazin-6-yl}azetidin-3-yl)piperidin-1-yl]ethan-1-ol
Formula:C24 H27 Cl2 F3 N6 O
Formal charge:0
Formula weight:543.412 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs14.522-[(3R)-3-(1-{1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)-1H-pyrazolo[3,4-b]pyrazin-6-yl}azetidin-3-yl)piperidin-1-yl]ethan-1-ol
OpenEye OEToolkits3.1.0.02-[(3~{R})-3-[1-[1-[(1~{R})-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethanol

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs14.52OCCN1CCCC(C1)C1CN(C1)c1nc2c(nc1)c(nn2C(C)c1ccc(Cl)cc1Cl)C(F)(F)F
InChIInChI1.06InChI=1S/C24H27Cl2F3N6O/c1-14(18-5-4-17(25)9-19(18)26)35-23-21(22(32-35)24(27,28)29)30-10-20(31-23)34-12-16(13-34)15-3-2-6-33(11-15)7-8-36/h4-5,9-10,14-16,36H,2-3,6-8,11-13H2,1H3/t14-,15+/m1/s1
InChIKeyInChI1.06AKSVALRPYDVQBS-CABCVRRESA-N
SMILES_CANONICALCACTVS3.385C[C@@H](n1nc(c2ncc(nc12)N3CC(C3)[C@H]4CCCN(CCO)C4)C(F)(F)F)c5ccc(Cl)cc5Cl
SMILESCACTVS3.385C[CH](n1nc(c2ncc(nc12)N3CC(C3)[CH]4CCCN(CCO)C4)C(F)(F)F)c5ccc(Cl)cc5Cl
SMILES_CANONICALOpenEye OEToolkits3.1.0.0C[C@H](c1ccc(cc1Cl)Cl)n2c3c(c(n2)C(F)(F)F)ncc(n3)N4CC(C4)[C@H]5CCCN(C5)CCO
SMILESOpenEye OEToolkits3.1.0.0CC(c1ccc(cc1Cl)Cl)n2c3c(c(n2)C(F)(F)F)ncc(n3)N4CC(C4)C5CCCN(C5)CCO

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PDB entries from 2026-04-01

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