Loading
PDBj
English日本語简体中文繁體中文한국어
✖
MenuPDBj@FacebookPDBj@TwitterPDBj@YouTubewwPDB FoundationwwPDB
RCSB PDBPDBeBMRBAdv. SearchSearch help
SummaryGeometryRelated PDB entries

ND9

Summary
Name:N-[[1-(4-azanyl-1-phenoxy-cyclohexyl)carbonylpiperidin-4-yl]methyl]-2-chloranyl-ethanamide
Formula:C21 H30 Cl N3 O3
Formal charge:0
Formula weight:407.934 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.7~{N}-[[1-(4-azanyl-1-phenoxy-cyclohexyl)carbonylpiperidin-4-yl]methyl]-2-chloranyl-ethanamide

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.06InChI=1S/C21H30ClN3O3/c22-14-19(26)24-15-16-8-12-25(13-9-16)20(27)21(10-6-17(23)7-11-21)28-18-4-2-1-3-5-18/h1-5,16-17H,6-15,23H2,(H,24,26)/t17-,21-
InChIKeyInChI1.06KYZPVSMGBRSVOQ-CYWCHRQTSA-N
SMILES_CANONICALCACTVS3.385N[C@@H]1CC[C@](CC1)(Oc2ccccc2)C(=O)N3CC[C@H](CC3)CNC(=O)CCl
SMILESCACTVS3.385N[CH]1CC[C](CC1)(Oc2ccccc2)C(=O)N3CC[CH](CC3)CNC(=O)CCl
SMILES_CANONICALOpenEye OEToolkits2.0.7c1ccc(cc1)OC2(CCC(CC2)N)C(=O)N3CCC(CC3)CNC(=O)CCl
SMILESOpenEye OEToolkits2.0.7c1ccc(cc1)OC2(CCC(CC2)N)C(=O)N3CCC(CC3)CNC(=O)CCl

222415

PDB entries from 2024-07-10

PDB statisticsPDBj update infoContact PDBjnumon