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SummaryGeometryRelated PDB entries

VYF

Summary
Name:(3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-N-(2,6-dimethylheptan-4-yl)piperidine-3-carboxamide
Formula:C27 H43 Cl N4 O2
Formal charge:0
Formula weight:491.109 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-N-(2,6-dimethylheptan-4-yl)piperidine-3-carboxamide
OpenEye OEToolkits1.7.6(3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxidanylidene-piperazin-1-yl]-N-(2,6-dimethylheptan-4-yl)piperidine-3-carboxamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Clc3ccccc3N2C(=O)CN(C1CNCC(C(=O)NC(CC(C)C)CC(C)C)C1)C(C2)(C)C
InChIInChI1.03InChI=1S/C27H43ClN4O2/c1-18(2)11-21(12-19(3)4)30-26(34)20-13-22(15-29-14-20)32-16-25(33)31(17-27(32,5)6)24-10-8-7-9-23(24)28/h7-10,18-22,29H,11-17H2,1-6H3,(H,30,34)/t20-,22+/m0/s1
InChIKeyInChI1.03VVEBLTKFUFYNOR-RBBKRZOGSA-N
SMILES_CANONICALCACTVS3.370CC(C)CC(CC(C)C)NC(=O)[C@@H]1CNC[C@@H](C1)N2CC(=O)N(CC2(C)C)c3ccccc3Cl
SMILESCACTVS3.370CC(C)CC(CC(C)C)NC(=O)[CH]1CNC[CH](C1)N2CC(=O)N(CC2(C)C)c3ccccc3Cl
SMILES_CANONICALOpenEye OEToolkits1.7.6CC(C)CC(CC(C)C)NC(=O)[C@H]1C[C@H](CNC1)N2CC(=O)N(CC2(C)C)c3ccccc3Cl
SMILESOpenEye OEToolkits1.7.6CC(C)CC(CC(C)C)NC(=O)C1CC(CNC1)N2CC(=O)N(CC2(C)C)c3ccccc3Cl

248636

PDB entries from 2026-02-04

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