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46U

Summary
Name:(S)-N-(4-carbamimidoylbenzyl)-1-(2-(cyclohexyloxy)ethanoyl)pyrrolidine-2-carboxamide
Formula:C21 H30 N4 O3
Formal charge:0
Formula weight:386.488 Da
Component type:peptide-like

Chemical Identifiers

ProgramVersionName
ACDLabs12.01N-(4-carbamimidoylbenzyl)-1-[(cyclohexyloxy)acetyl]-L-prolinamide
OpenEye OEToolkits1.7.0(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-(2-cyclohexyloxyethanoyl)pyrrolidine-2-carboxamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(NCc1ccc(C(=[N@H])N)cc1)C3N(C(=O)COC2CCCCC2)CCC3
InChIInChI1.03InChI=1S/C21H30N4O3/c22-20(23)16-10-8-15(9-11-16)13-24-21(27)18-7-4-12-25(18)19(26)14-28-17-5-2-1-3-6-17/h8-11,17-18H,1-7,12-14H2,(H3,22,23)(H,24,27)/t18-/m0/s1
InChIKeyInChI1.03IWPMQJKXKKKSEY-SFHVURJKSA-N
SMILES_CANONICALCACTVS3.385NC(=N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)COC3CCCCC3)cc1
SMILESCACTVS3.385NC(=N)c1ccc(CNC(=O)[CH]2CCCN2C(=O)COC3CCCCC3)cc1
SMILES_CANONICALOpenEye OEToolkits1.7.5[H]/N=C(/c1ccc(cc1)CNC(=O)[C@@H]2CCCN2C(=O)COC3CCCCC3)\N
SMILESOpenEye OEToolkits1.7.5c1cc(ccc1CNC(=O)C2CCCN2C(=O)COC3CCCCC3)C(=N)N

225158

PDB entries from 2024-09-18

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