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- BIRD-PRD_000355: N~2~-{(2S)-2-[(N-acetyl-4-carbamimidoyl-L-phenylalanyl)amino]-2-c... -

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Basic information

EntryDatabase: Biologically Interesting Molecule Reference Dictionary (BIRD) / ID: PRD_000355
StatusStatus: REF ONLY
NameN~2~-{(2S)-2-[(N-acetyl-4-carbamimidoyl-L-phenylalanyl)amino]-2-cyclohexylacetyl}-N~6~,N~6~-dimethyl-L-lysyl- L-leucyl-L-prolinamide

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BIRD information

TypePeptide-like / Inhibitor
DownloadsMolecular definition / Chemical definition

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Chemical information

Composition
Formula: C39H63N9O6 / Formula weight: 753.974
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)C3N(C(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C)Cc1ccc(C(=[N@H])N)cc1)C2CCCCC2)CCCCN(C)C)CC(C)C)CCC3
CACTVS 3.370CC(C)C[CH](NC(=O)[CH](CCCCN(C)C)NC(=O)[CH](NC(=O)[CH](Cc1ccc(cc1)C(N)=N)NC(C)=O)C2CCCCC2)C(=O)N3CCC[CH]3C(N)=O
OpenEye OEToolkits 1.7.6CC(C)CC(C(=O)N1CCCC1C(=O)N)NC(=O)C(CCCCN(C)C)NC(=O)C(C2CCCCC2)NC(=O)C(Cc3ccc(cc3)C(=N)N)NC(=O)C

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SMILES CANONICAL

CACTVS 3.370CC(C)C[C@H](NC(=O)[C@H](CCCCN(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(cc1)C(N)=N)NC(C)=O)C2CCCCC2)C(=O)N3CCC[C@H]3C(N)=O
OpenEye OEToolkits 1.7.6CC(C)C[C@@H](C(=O)N1CCC[C@H]1C(=O)N)NC(=O)[C@H](CCCCN(C)C)NC(=O)[C@H](C2CCCCC2)NC(=O)[C@H](Cc3ccc(cc3)C(=N)N)NC(=O)C

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InChI

InChI 1.03InChI=1S/C39H63N9O6/c1-24(2)22-31(39(54)48-21-11-15-32(48)35(42)50)45-36(51)29(14-9-10-20-47(4)5)44-38(53)33(27-12-7-6-8-13-27)46-37(52)30(43-25(3)49)23-26-16-18-28(19-17-26)34(40)41/h16-19,24,27,29-33H,6-15,20-23H2,1-5H3,(H3,40,41)(H2,42,50)(H,43,49)(H,44,53)(H,45,51)(H,46,52)/t29?,30-,31-,32+,33+/m1/s1

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InChIKey

InChI 1.03DTDMQQZOBHGMIG-RHEHFXCJSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N~2~-{(2S)-2-[(N-acetyl-4-carbamimidoyl-L-phenylalanyl)amino]-2-cyclohexylacetyl}-N~6~,N~6~-dimethyl-L-lysyl-L-leucyl-L-prolinamide
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]-6-(dimethylamino)hexanoyl]amino]-4-methyl-pentanoyl]pyrrolidine-2-carboxamide

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PDB entries

Showing all 1 items

PDB-8kme:
CRYSTAL STRUCTURE OF HUMAN ALPHA-THROMBIN INHIBITED WITH SEL2770.

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