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PRD_000596

Summary
Name:N-(4-carbamimidoylbenzyl)-1-(4-methylpentanoyl)-L-prolinamide
Formula:C19 H28 N4 O2
Formal charge:0
Fomular weight:344.451
Component type:NON-POLYMER
Polymer sequences:4MV, PRO, 00S
Non-polymer components:
BIRD class:Thrombin Inhibitor
Represented as:single molecule
Families:FAM_001013

ProgramVersionName
ACDLabs10.04N-(4-carbamimidoylbenzyl)-1-(4-methylpentanoyl)-L-prolinamide
OpenEye OEToolkits1.5.0(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-(4-methylpentanoyl)pyrrolidine-2-carboxamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(NCc1ccc(C(=[N@H])N)cc1)C2N(C(=O)CCC(C)C)CCC2
InChIInChI1.03InChI=1S/C19H28N4O2/c1-13(2)5-10-17(24)23-11-3-4-16(23)19(25)22-12-14-6-8-15(9-7-14)18(20)21/h6-9,13,16H,3-5,10-12H2,1-2H3,(H3,20,21)(H,22,25)/t16-/m0/s1
InChIKeyInChI1.03AEKJCSNKYXWOAQ-INIZCTEOSA-N
SMILES_CANONICALCACTVS3.385CC(C)CCC(=O)N1CCC[C@H]1C(=O)NCc2ccc(cc2)C(N)=N
SMILESCACTVS3.385CC(C)CCC(=O)N1CCC[CH]1C(=O)NCc2ccc(cc2)C(N)=N
SMILES_CANONICALOpenEye OEToolkits1.7.5[H]/N=C(/c1ccc(cc1)CNC(=O)[C@@H]2CCCN2C(=O)CCC(C)C)\N
SMILESOpenEye OEToolkits1.7.5CC(C)CCC(=O)N1CCCC1C(=O)NCc2ccc(cc2)C(=N)N

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PDB entries from 2024-06-12

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