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- BIRD-PRD_000257: N-{(2S)-2-[(N-acetyl-4-carbamimidoyl-L-phenylalanyl)amino]-2-cycl... -

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Basic information

EntryDatabase: Biologically Interesting Molecule Reference Dictionary (BIRD) / ID: PRD_000257
StatusStatus: REF ONLY
NameN-{(2S)-2-[(N-acetyl-4-carbamimidoyl-L-phenylalanyl)amino]-2-cyclohexylacetyl}-3-(1-methylpyridinium-3-yl)- L-alanyl-D-leucyl-L-prolinamide

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BIRD information

TypePeptide-like / Inhibitor
DownloadsMolecular definition / Chemical definition

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Chemical information

Composition
Formula: C40H58N9O6 / Formula weight: 760.945
OthersType: peptide-like
History
External linksUniChem / ChemSpider / 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(N)C4N(C(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C)Cc1ccc(C(=[N@H])N)cc1)C2CCCCC2)Cc3ccc[n+](c3)C)CC(C)C)CCC4
CACTVS 3.370CC(C)CC(NC(=O)[CH](Cc1ccc[n+](C)c1)NC(=O)[CH](NC(=O)[CH](Cc2ccc(cc2)C(N)=N)NC(C)=O)C3CCCCC3)C(=O)N4CCCC4C(N)=O
OpenEye OEToolkits 1.7.6CC(C)CC(C(=O)N1CCCC1C(=O)N)NC(=O)C(Cc2ccc[n+](c2)C)NC(=O)C(C3CCCCC3)NC(=O)C(Cc4ccc(cc4)C(=N)N)NC(=O)C

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SMILES CANONICAL

CACTVS 3.370CC(C)CC(NC(=O)[C@H](Cc1ccc[n+](C)c1)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(cc2)C(N)=N)NC(C)=O)C3CCCCC3)C(=O)N4CCCC4C(N)=O
OpenEye OEToolkits 1.7.6CC(C)C[C@@H](C(=O)N1CCC[C@H]1C(=O)N)NC(=O)[C@H](Cc2ccc[n+](c2)C)NC(=O)[C@H](C3CCCCC3)NC(=O)[C@H](Cc4ccc(cc4)C(=N)N)NC(=O)C

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InChI

InChI 1.03InChI=1S/C40H57N9O6/c1-24(2)20-32(40(55)49-19-9-13-33(49)36(43)51)46-37(52)31(22-27-10-8-18-48(4)23-27)45-39(54)34(28-11-6-5-7-12-28)47-38(53)30(44-25(3)50)21-26-14-16-29(17-15-26)35(41)42/h8,10,14-18,23-24,28,30-34H,5-7,9,11-13,19-22H2,1-4H3,(H8-,41,42,43,44,45,46,47,50,51,52,53,54)/p+1/t30?,31-,32?,33?,34?/m0/s1

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InChIKey

InChI 1.03CNKHSRPSMQEFMP-XDVCFJIESA-O

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SYSTEMATIC NAME

ACDLabs 12.01N-{(2R)-2-[(N-acetyl-4-carbamimidoyl-L-phenylalanyl)amino]-2-cyclohexylacetyl}-3-(1-methylpyridinium-3-yl)-L-alanylleucylprolinamide
OpenEye OEToolkits 1.7.6(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-carbamimidoylphenyl)propanoyl]amino]-2-cyclohexyl-ethanoyl]amino]-3-(1-methylpyridin-1-ium-3-yl)propanoyl]amino]-4-methyl-pentanoyl]pyrrolidine-2-carboxamide

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PDB entries

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PDB-7kme:
CRYSTAL STRUCTURE OF HUMAN ALPHA-THROMBIN INHIBITED WITH SEL2711.

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