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SummaryGeometryRelated PDB entries

A1J30

Summary
Name:(4S)-1'-[5-(3-chloranyl-2-pyrazol-1-yl-pyridin-4-yl)sulfanylpyrazin-2-yl]spiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-4-amine
Formula:C22 H22 Cl N9 S
Formal charge:0
Formula weight:479.988 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.7(4~{S})-1'-[5-(3-chloranyl-2-pyrazol-1-yl-pyridin-4-yl)sulfanylpyrazin-2-yl]spiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-4-amine

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.06InChI=1S/C22H22ClN9S/c23-19-16(3-7-25-21(19)31-9-1-6-28-31)33-18-13-26-17(12-27-18)30-10-4-22(5-11-30)14-32-15(20(22)24)2-8-29-32/h1-3,6-9,12-13,20H,4-5,10-11,14,24H2/t20-/m1/s1
InChIKeyInChI1.06VUJLHBJEBKDVNJ-HXUWFJFHSA-N
SMILES_CANONICALCACTVS3.385N[C@@H]1c2ccnn2CC13CCN(CC3)c4cnc(Sc5ccnc(n6cccn6)c5Cl)cn4
SMILESCACTVS3.385N[CH]1c2ccnn2CC13CCN(CC3)c4cnc(Sc5ccnc(n6cccn6)c5Cl)cn4
SMILES_CANONICALOpenEye OEToolkits2.0.7c1cnn(c1)c2c(c(ccn2)Sc3cnc(cn3)N4CCC5(CC4)Cn6c(ccn6)[C@H]5N)Cl
SMILESOpenEye OEToolkits2.0.7c1cnn(c1)c2c(c(ccn2)Sc3cnc(cn3)N4CCC5(CC4)Cn6c(ccn6)C5N)Cl

258009

PDB entries from 2026-08-12

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