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PRD_000595

Summary
Name:1-butanoyl-N-(4-carbamimidoylbenzyl)-L-prolinamide
Formula:C17 H24 N4 O2
Formal charge:0
Fomular weight:316.398
Component type:NON-POLYMER
Polymer sequences:BUA, PRO, 00S
Non-polymer components:
BIRD class:Thrombin Inhibitor
Represented as:single molecule
Families:FAM_001013

ProgramVersionName
ACDLabs10.041-butanoyl-N-(4-carbamimidoylbenzyl)-L-prolinamide
OpenEye OEToolkits1.5.0(2S)-1-butanoyl-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(NCc1ccc(C(=[N@H])N)cc1)C2N(C(=O)CCC)CCC2
InChIInChI1.03InChI=1S/C17H24N4O2/c1-2-4-15(22)21-10-3-5-14(21)17(23)20-11-12-6-8-13(9-7-12)16(18)19/h6-9,14H,2-5,10-11H2,1H3,(H3,18,19)(H,20,23)/t14-/m0/s1
InChIKeyInChI1.03RYAZZWWVNUWKNB-AWEZNQCLSA-N
SMILES_CANONICALCACTVS3.385CCCC(=O)N1CCC[C@H]1C(=O)NCc2ccc(cc2)C(N)=N
SMILESCACTVS3.385CCCC(=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)\N
SMILESOpenEye OEToolkits1.7.5CCCC(=O)N1CCCC1C(=O)NCc2ccc(cc2)C(=N)N

222415

PDB entries from 2024-07-10

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