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- ChemComp-RA8: N-(BENZYLSULFONYL)-L-LEUCYL-N-(4-{[AMINO(IMINO)METHYL]AMINO}BUTYL... -

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Basic information

EntryDatabase: PDB chemical components / ID: RA8
NameName: N-(benzylsulfonyl)-L-leucyl-N-(4-{[amino(imino)methyl]amino}butyl)-L-prolinamide
Synonyms: 1-GUANIDINO-4-(N-PHENYLMETHANESULFONYL-L-LEUCYL-L-PROLYLAMINO)BUTANE

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Chemical information

Composition
Formula: C23H38N6O4S / Number of atoms: 72 / Formula weight: 494.651 / Formal charge: 0
Others

1ypl

PMS

LEU

PRO

AG2

Type: peptide-like / PDB classification: HETAIN / Three letter code: RA8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1YPL / Subcomponent: PMS, LEU, PRO, AG2
History
Create componentFeb 3, 2005
Modify subcomponent listFeb 24, 2011
Modify descriptorJun 4, 2011
Modify descriptorJan 5, 2012
Modify subcomponent listMay 31, 2012
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / Brenda / DrugBank / PubChem / PubChem_TPharma / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01O=C(NCCCCNC(=[N@H])N)C2N(C(=O)C(NS(=O)(=O)Cc1ccccc1)CC(C)C)CCC2
CACTVS 3.385CC(C)C[CH](N[S](=O)(=O)Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)NCCCCNC(N)=N
OpenEye OEToolkits 1.7.5CC(C)CC(C(=O)N1CCCC1C(=O)NCCCCNC(=N)N)NS(=O)(=O)Cc2ccccc2

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SMILES CANONICAL

CACTVS 3.385CC(C)C[C@H](N[S](=O)(=O)Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)NCCCCNC(N)=N
OpenEye OEToolkits 1.7.5[H]/N=C(/N)\NCCCCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NS(=O)(=O)Cc2ccccc2

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InChI

InChI 1.03InChI=1S/C23H38N6O4S/c1-17(2)15-19(28-34(32,33)16-18-9-4-3-5-10-18)22(31)29-14-8-11-20(29)21(30)26-12-6-7-13-27-23(24)25/h3-5,9-10,17,19-20,28H,6-8,11-16H2,1-2H3,(H,26,30)(H4,24,25,27)/t19-,20-/m0/s1

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InChIKey

InChI 1.03DSVCYWOHJLRGMK-PMACEKPBSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(benzylsulfonyl)-L-leucyl-N-(4-carbamimidamidobutyl)-L-prolinamide
OpenEye OEToolkits 1.7.0(2S)-N-(4-carbamimidamidobutyl)-1-[(2S)-4-methyl-2-(phenylmethylsulfonylamino)pentanoyl]pyrrolidine-2-carboxamide

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PDB entries

Showing all 1 items

PDB-1ypl:
X-ray crystal structure of thrombin inhibited by synthetic cyanopeptide analogue RA-1008

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