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SummaryGeometryRelated PDB entries

5QC

Summary
Name:1-(3-AMINO-1,2-BENZISOXAZOL-5-YL)-6-(2'-{[(3R)-3-HYDROXYPYRROLIDIN-1-YL]METHYL}BIPHENYL-4-YL)-3-(TRIFLUOROMETHYL)-1,4,5,6-TETRAHYDRO-7H-PYRAZOLO[3,4-C]PYRIDIN-7-ONE
Formula:C31 H27 F3 N6 O3
Formal charge:0
Formula weight:588.58 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.041-(3-amino-1,2-benzisoxazol-5-yl)-6-(2'-{[(3R)-3-hydroxypyrrolidin-1-yl]methyl}biphenyl-4-yl)-3-(trifluoromethyl)-1,4,5,6-tetrahydro-7H-pyrazolo[3,4-c]pyridin-7-one
OpenEye OEToolkits1.5.01-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-[[(1S,3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04FC(F)(F)c7nn(c2cc1c(onc1N)cc2)c6C(=O)N(c5ccc(c3ccccc3CN4CCC(O)C4)cc5)CCc67
SMILES_CANONICALCACTVS3.341Nc1noc2ccc(cc12)n3nc(c4CCN(C(=O)c34)c5ccc(cc5)c6ccccc6CN7CC[C@@H](O)C7)C(F)(F)F
SMILESCACTVS3.341Nc1noc2ccc(cc12)n3nc(c4CCN(C(=O)c34)c5ccc(cc5)c6ccccc6CN7CC[CH](O)C7)C(F)(F)F
SMILES_CANONICALOpenEye OEToolkits1.5.0c1ccc(c(c1)C[N@@]2CC[C@H](C2)O)c3ccc(cc3)N4CCc5c(n(nc5C(F)(F)F)c6ccc7c(c6)c(no7)N)C4=O
SMILESOpenEye OEToolkits1.5.0c1ccc(c(c1)CN2CCC(C2)O)c3ccc(cc3)N4CCc5c(n(nc5C(F)(F)F)c6ccc7c(c6)c(no7)N)C4=O
InChIInChI1.03InChI=1S/C31H27F3N6O3/c32-31(33,34)28-24-12-14-39(30(42)27(24)40(36-28)21-9-10-26-25(15-21)29(35)37-43-26)20-7-5-18(6-8-20)23-4-2-1-3-19(23)16-38-13-11-22(41)17-38/h1-10,15,22,41H,11-14,16-17H2,(H2,35,37)/t22-/m1/s1
InChIKeyInChI1.03DFRIQJHMGZBFOM-JOCHJYFZSA-N

218853

PDB entries from 2024-04-24

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