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SummaryGeometryRelated PDB entries

7YE

Summary
Name:N-[4-[(5R)-6-oxidanylidene-5-quinolin-5-yl-5-(trifluoromethyl)-1,4-dihydropyridazin-3-yl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide
Synonyms:N-[4-[(5R)-6-oxo-5-quinolin-5-yl-5-(trifluoromethyl)-1,4-dihydropyridazin-3-yl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide
Formula:C28 H21 F3 N6 O2
Formal charge:0
Formula weight:530.501 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.7~{N}-[4-[(5~{R})-6-oxidanylidene-5-quinolin-5-yl-5-(trifluoromethyl)-1,4-dihydropyridazin-3-yl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.06InChI=1S/C28H21F3N6O2/c29-28(30,31)27(22-4-1-5-23-21(22)3-2-11-33-23)13-24(35-36-25(27)38)17-6-8-20(9-7-17)34-26(39)37-15-18-10-12-32-14-19(18)16-37/h1-12,14H,13,15-16H2,(H,34,39)(H,36,38)/t27-/m1/s1
InChIKeyInChI1.06KQAUKAZYPSSEKR-HHHXNRCGSA-N
SMILES_CANONICALCACTVS3.385FC(F)(F)[C@]1(CC(=NNC1=O)c2ccc(NC(=O)N3Cc4ccncc4C3)cc2)c5cccc6ncccc56
SMILESCACTVS3.385FC(F)(F)[C]1(CC(=NNC1=O)c2ccc(NC(=O)N3Cc4ccncc4C3)cc2)c5cccc6ncccc56
SMILES_CANONICALOpenEye OEToolkits2.0.7c1cc(c2cccnc2c1)[C@@]3(CC(=NNC3=O)c4ccc(cc4)NC(=O)N5Cc6ccncc6C5)C(F)(F)F
SMILESOpenEye OEToolkits2.0.7c1cc(c2cccnc2c1)C3(CC(=NNC3=O)c4ccc(cc4)NC(=O)N5Cc6ccncc6C5)C(F)(F)F

223166

数据于2024-07-31公开中

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