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SummaryGeometryRelated PDB entries

09F

Summary
Name:1-cyanocyclohexyl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxylate
Formula:C19 H21 N3 O3
Formal charge:0
Formula weight:339.388 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.011-cyanocyclohexyl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxylate
OpenEye OEToolkits1.7.2(1-cyanocyclohexyl) (2'R,3S)-2-oxidanylidenespiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01N#CC4(OC(=O)C3NCC1(c2c(NC1=O)cccc2)C3)CCCCC4
InChIInChI1.03InChI=1S/C19H21N3O3/c20-11-18(8-4-1-5-9-18)25-16(23)15-10-19(12-21-15)13-6-2-3-7-14(13)22-17(19)24/h2-3,6-7,15,21H,1,4-5,8-10,12H2,(H,22,24)/t15-,19-/m1/s1
InChIKeyInChI1.03VRCMTLQTPNLTIN-DNVCBOLYSA-N
SMILES_CANONICALCACTVS3.370O=C1Nc2ccccc2[C@@]13CN[C@H](C3)C(=O)OC4(CCCCC4)C#N
SMILESCACTVS3.370O=C1Nc2ccccc2[C]13CN[CH](C3)C(=O)OC4(CCCCC4)C#N
SMILES_CANONICALOpenEye OEToolkits1.7.2c1ccc2c(c1)[C@]3(C[C@@H](NC3)C(=O)OC4(CCCCC4)C#N)C(=O)N2
SMILESOpenEye OEToolkits1.7.2c1ccc2c(c1)C3(CC(NC3)C(=O)OC4(CCCCC4)C#N)C(=O)N2

218500

PDB entries from 2024-04-17

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