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SummaryGeometryRelated PDB entries

69B

Summary
Name:(4R)-6-(3-cyclopropyl-1-methyl-1H-indazol-5-yl)-4-methyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one
Formula:C21 H22 N4 O
Formal charge:0
Formula weight:346.426 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(4R)-6-(3-cyclopropyl-1-methyl-1H-indazol-5-yl)-4-methyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one
OpenEye OEToolkits2.0.4(4~{R})-6-(3-cyclopropyl-1-methyl-indazol-5-yl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01C1CC1c3c2cc(ccc2n(n3)C)c5c4c(NC(CC(N4)C)=O)ccc5
InChIInChI1.03InChI=1S/C21H22N4O/c1-12-10-19(26)23-17-5-3-4-15(21(17)22-12)14-8-9-18-16(11-14)20(13-6-7-13)24-25(18)2/h3-5,8-9,11-13,22H,6-7,10H2,1-2H3,(H,23,26)/t12-/m1/s1
InChIKeyInChI1.03RUOHSEWJRWMCPQ-GFCCVEGCSA-N
SMILES_CANONICALCACTVS3.385C[C@@H]1CC(=O)Nc2cccc(c3ccc4n(C)nc(C5CC5)c4c3)c2N1
SMILESCACTVS3.385C[CH]1CC(=O)Nc2cccc(c3ccc4n(C)nc(C5CC5)c4c3)c2N1
SMILES_CANONICALOpenEye OEToolkits2.0.4C[C@@H]1CC(=O)Nc2cccc(c2N1)c3ccc4c(c3)c(nn4C)C5CC5
SMILESOpenEye OEToolkits2.0.4CC1CC(=O)Nc2cccc(c2N1)c3ccc4c(c3)c(nn4C)C5CC5

223532

数据于2024-08-07公开中

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