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SummaryGeometryRelated PDB entries

3FR

Summary
Name:3'-chloro-5'-(3-methyl-6-{[(1S)-1-phenylethyl]amino}-1H-pyrazolo[4,3-c]pyridin-1-yl)biphenyl-2-carboxamide
Synonyms:3'-chloro-5'-[3-methyl-6-(1-phenyl-ethylamino)-pyrazolo[4,3-c]pyridin-1-yl]-biphenyl-2-carboxylic acid amide
Formula:C28 H24 Cl N5 O
Formal charge:0
Formula weight:481.976 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.043'-chloro-5'-(3-methyl-6-{[(1S)-1-phenylethyl]amino}-1H-pyrazolo[4,3-c]pyridin-1-yl)biphenyl-2-carboxamide
OpenEye OEToolkits1.5.02-[3-chloro-5-[3-methyl-6-[[(1S)-1-phenylethyl]amino]pyrazolo[5,4-d]pyridin-1-yl]phenyl]benzamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(N)c1ccccc1c2cc(cc(Cl)c2)n5nc(c3c5cc(nc3)NC(c4ccccc4)C)C
SMILES_CANONICALCACTVS3.341C[C@H](Nc1cc2n(nc(C)c2cn1)c3cc(Cl)cc(c3)c4ccccc4C(N)=O)c5ccccc5
SMILESCACTVS3.341C[CH](Nc1cc2n(nc(C)c2cn1)c3cc(Cl)cc(c3)c4ccccc4C(N)=O)c5ccccc5
SMILES_CANONICALOpenEye OEToolkits1.5.0Cc1c2cnc(cc2n(n1)c3cc(cc(c3)Cl)c4ccccc4C(=O)N)N[C@@H](C)c5ccccc5
SMILESOpenEye OEToolkits1.5.0Cc1c2cnc(cc2n(n1)c3cc(cc(c3)Cl)c4ccccc4C(=O)N)NC(C)c5ccccc5
InChIInChI1.03InChI=1S/C28H24ClN5O/c1-17(19-8-4-3-5-9-19)32-27-15-26-25(16-31-27)18(2)33-34(26)22-13-20(12-21(29)14-22)23-10-6-7-11-24(23)28(30)35/h3-17H,1-2H3,(H2,30,35)(H,31,32)/t17-/m0/s1
InChIKeyInChI1.03IFCBXJXWEYHVPY-KRWDZBQOSA-N

222624

數據於2024-07-17公開中

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