RH2

Summary
Name:N~2~-{[5-(pyridin-3-yl)thiophen-2-yl]methyl}-L-lysinamide
Formula:C16 H22 N4 O S
Formal charge:0
Formula weight:318.437 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01N~2~-{[5-(pyridin-3-yl)thiophen-2-yl]methyl}-L-lysinamide
OpenEye OEToolkits1.9.2(2S)-6-azanyl-2-[(5-pyridin-3-ylthiophen-2-yl)methylamino]hexanamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01NC(C(NCc1sc(cc1)c2cccnc2)CCCCN)=O
InChIInChI1.03InChI=1S/C16H22N4OS/c17-8-2-1-5-14(16(18)21)20-11-13-6-7-15(22-13)12-4-3-9-19-10-12/h3-4,6-7,9-10,14,20H,1-2,5,8,11,17H2,(H2,18,21)/t14-/m0/s1
InChIKeyInChI1.03KBSBPTGVGQZWKP-AWEZNQCLSA-N
SMILES_CANONICALCACTVS3.385NCCCC[C@H](NCc1sc(cc1)c2cccnc2)C(N)=O
SMILESCACTVS3.385NCCCC[CH](NCc1sc(cc1)c2cccnc2)C(N)=O
SMILES_CANONICALOpenEye OEToolkits1.9.2c1cc(cnc1)c2ccc(s2)CN[C@@H](CCCCN)C(=O)N
SMILESOpenEye OEToolkits1.9.2c1cc(cnc1)c2ccc(s2)CNC(CCCCN)C(=O)N

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PDB entries from 2021-06-16