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SummaryGeometryRelated PDB entries

62G

Summary
Name:CPI-0610
Synonyms:2-[(4S)-6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide
Formula:C20 H16 Cl N3 O2
Formal charge:0
Formula weight:365.813 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.012-[(4S)-6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide
OpenEye OEToolkits2.0.42-[(4~{S})-6-(4-chlorophenyl)-1-methyl-4~{H}-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]ethanamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01n1c(c2c(o1)C(CC(N)=O)N=C(c3c2cccc3)c4ccc(cc4)Cl)C
InChIInChI1.03InChI=1S/C20H16ClN3O2/c1-11-18-14-4-2-3-5-15(14)19(12-6-8-13(21)9-7-12)23-16(10-17(22)25)20(18)26-24-11/h2-9,16H,10H2,1H3,(H2,22,25)/t16-/m0/s1
InChIKeyInChI1.03GCWIQUVXWZWCLE-INIZCTEOSA-N
SMILES_CANONICALCACTVS3.385Cc1noc2[C@H](CC(N)=O)N=C(c3ccc(Cl)cc3)c4ccccc4c12
SMILESCACTVS3.385Cc1noc2[CH](CC(N)=O)N=C(c3ccc(Cl)cc3)c4ccccc4c12
SMILES_CANONICALOpenEye OEToolkits2.0.4Cc1c-2c(on1)[C@@H](N=C(c3c2cccc3)c4ccc(cc4)Cl)CC(=O)N
SMILESOpenEye OEToolkits2.0.4Cc1c-2c(on1)C(N=C(c3c2cccc3)c4ccc(cc4)Cl)CC(=O)N

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数据于2024-07-10公开中

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