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SummaryGeometryRelated PDB entries

MB9

Summary
Name:(4R)-7-chloro-9-methyl-1-oxo-1,2,4,9-tetrahydrospiro[beta-carboline-3,4'-piperidine]-4-carbonitrile
Formula:C17 H17 Cl N4 O
Formal charge:0
Formula weight:328.796 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.04(4R)-7-chloro-9-methyl-1-oxo-1,2,4,9-tetrahydrospiro[beta-carboline-3,4'-piperidine]-4-carbonitrile
OpenEye OEToolkits1.5.0(4R)-7-chloro-9-methyl-1-oxo-spiro[2,4-dihydropyrido[5,4-b]indole-3,4'-piperidine]-4-carbonitrile

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04Clc4ccc3c(n(c2C(=O)NC1(CCNCC1)C(C#N)c23)C)c4
SMILES_CANONICALCACTVS3.341Cn1c2cc(Cl)ccc2c3[C@@H](C#N)C4(CCNCC4)NC(=O)c13
SMILESCACTVS3.341Cn1c2cc(Cl)ccc2c3[CH](C#N)C4(CCNCC4)NC(=O)c13
SMILES_CANONICALOpenEye OEToolkits1.5.0Cn1c2cc(ccc2c3c1C(=O)NC4([C@@H]3C#N)CCNCC4)Cl
SMILESOpenEye OEToolkits1.5.0Cn1c2cc(ccc2c3c1C(=O)NC4(C3C#N)CCNCC4)Cl
InChIInChI1.03InChI=1S/C17H17ClN4O/c1-22-13-8-10(18)2-3-11(13)14-12(9-19)17(4-6-20-7-5-17)21-16(23)15(14)22/h2-3,8,12,20H,4-7H2,1H3,(H,21,23)/t12-/m1/s1
InChIKeyInChI1.03LPFQFJAOMCGYCP-GFCCVEGCSA-N

223532

PDB entries from 2024-08-07

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