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SummaryGeometryRelated PDB entries

ZTY

Summary
Name:(1R)-7-[5-[[(1R)-1,3-dimethyl-2-oxidanylidene-1H-3-benzazepin-7-yl]oxy]pentoxy]-1,3-dimethyl-1H-3-benzazepin-2-one
Synonyms:(1R,1'R)-7,7'-(pentane-1,5-diylbis(oxy))bis(1,3-dimethyl-1,3-dihydro-2H-benzo[d]azepin-2-one)
Formula:C29 H34 N2 O4
Formal charge:0
Formula weight:474.591 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.7(1~{R})-7-[5-[[(1~{R})-1,3-dimethyl-2-oxidanylidene-1~{H}-3-benzazepin-7-yl]oxy]pentoxy]-1,3-dimethyl-1~{H}-3-benzazepin-2-one

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.06InChI=1S/C29H34N2O4/c1-20-26-10-8-24(18-22(26)12-14-30(3)28(20)32)34-16-6-5-7-17-35-25-9-11-27-21(2)29(33)31(4)15-13-23(27)19-25/h8-15,18-21H,5-7,16-17H2,1-4H3/t20-,21-/m1/s1
InChIKeyInChI1.06LPZBOHUHUQVYMM-NHCUHLMSSA-N
SMILES_CANONICALCACTVS3.385C[C@H]1C(=O)N(C)C=Cc2cc(OCCCCCOc3ccc4[C@@H](C)C(=O)N(C)C=Cc4c3)ccc12
SMILESCACTVS3.385C[CH]1C(=O)N(C)C=Cc2cc(OCCCCCOc3ccc4[CH](C)C(=O)N(C)C=Cc4c3)ccc12
SMILES_CANONICALOpenEye OEToolkits2.0.7C[C@@H]1c2ccc(cc2C=CN(C1=O)C)OCCCCCOc3ccc4c(c3)C=CN(C(=O)[C@@H]4C)C
SMILESOpenEye OEToolkits2.0.7CC1c2ccc(cc2C=CN(C1=O)C)OCCCCCOc3ccc4c(c3)C=CN(C(=O)C4C)C

222415

數據於2024-07-10公開中

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