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- BIRD-PRD_000276: Thrombostatin FM inhibitor [rOicPaF(p-Me)] -

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ID or keywords:

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Basic information

EntryDatabase: Biologically Interesting Molecule Reference Dictionary (BIRD) / ID: PRD_000276
StatusStatus: REF ONLY
NameThrombostatin FM inhibitor [rOicPaF(p-Me)]

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BIRD information

TypePeptide-like / Inhibitor
DownloadsMolecular definition / Chemical definition

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Chemical information

Composition
Formula: C33H52N9O5 / Formula weight: 654.823
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)C(NC(=O)C(NC(=O)C3N(C(=O)C1N(C(=O)C(N)CCCNC(=[NH2+])\N)C2CCCCC2C1)CCC3)C)Cc4ccc(cc4)C
CACTVS 3.370C[CH](NC(=O)[CH]1CCCN1C(=O)[CH]2C[CH]3CCCC[CH]3N2C(=O)[CH](N)CCCNC(N)=[NH2+])C(=O)N[CH](Cc4ccc(C)cc4)C(N)=O
OpenEye OEToolkits 1.7.6Cc1ccc(cc1)CC(C(=O)N)NC(=O)C(C)NC(=O)C2CCCN2C(=O)C3CC4CCCCC4N3C(=O)C(CCCNC(=[NH2+])N)N

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SMILES CANONICAL

CACTVS 3.370C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]2C[C@@H]3CCCC[C@@H]3N2C(=O)[C@H](N)CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc4ccc(C)cc4)C(N)=O
OpenEye OEToolkits 1.7.6Cc1ccc(cc1)C[C@@H](C(=O)N)NC(=O)C(C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]3C[C@@H]4CCCC[C@@H]4N3C(=O)[C@@H](CCCNC(=[NH2+])N)N

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InChI

InChI 1.03InChI=1S/C33H51N9O5/c1-19-11-13-21(14-12-19)17-24(28(35)43)40-29(44)20(2)39-30(45)26-10-6-16-41(26)32(47)27-18-22-7-3-4-9-25(22)42(27)31(46)23(34)8-5-15-38-33(36)37/h11-14,20,22-27H,3-10,15-18,34H2,1-2H3,(H2,35,43)(H,39,45)(H,40,44)(H4,36,37,38)/p+1/t20-,22-,23?,24+,25-,26-,27-/m0/s1

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InChIKey

InChI 1.03JBSCZQCGGXEXRN-JVBSWIMNSA-O

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SYSTEMATIC NAME

ACDLabs 12.01amino({(4S)-4-amino-5-[(2R,3aR,7aS)-2-{[(2S)-2-{[(2S)-1-{[(2R)-1-amino-3-(4-methylphenyl)-1-oxopropan-2-yl]amino}-1-oxopropan-2-yl]carbamoyl}pyrrolidin-1-yl]carbonyl}octahydro-1H-indol-1-yl]-5-oxopentyl}amino)methaniminium (non-preferred name)
OpenEye OEToolkits 1.7.6[[[(4R)-5-[(2S,3aS,7aS)-2-[(2S)-2-[[1-[[(2S)-1-azanyl-3-(4-methylphenyl)-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-propan-2-yl]carbamoyl]pyrrolidin-1-yl]carbonyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-4-azanyl-5-oxidanylidene-pentyl]amino]-azanyl-methylidene]azanium

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PDB entries

Showing all 1 items

PDB-3bv9:
Structure of Thrombin Bound to the Inhibitor FM19

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