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- ChemComp-0E7: methyl N-(4-carbamimidamidobutanoyl)-L-phenylalanyl-L-allothreony... -

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Basic information

EntryDatabase: PDB chemical components / ID: 0E7
NameName: methyl N-(4-carbamimidamidobutanoyl)-L-phenylalanyl-L-allothreonyl-L-phenylalaninate
Synonyms: BMS-183507

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BIRD information

TypePeptide-like / Inhibitor
DownloadsMolecular definition / Chemical definition

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Chemical information

Composition
Formula: C28H38N6O6 / Number of atoms: 78 / Formula weight: 554.638 / Formal charge: 0
Others

1hdt

ALG

PHE

ALO

0A9

Type: peptide-like / PDB classification: HETAIN / Three letter code: 0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1HDT / Model coordinates details: not provided / Subcomponent: ALG, PHE, ALO, 0A9
History
Create componentSep 14, 2008
Other modificationFeb 15, 2011
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify descriptorJan 5, 2012
Modify synonymsJun 5, 2020
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(NC(C(=O)NC(C(=O)NC(C(=O)OC)Cc1ccccc1)C(O)C)Cc2ccccc2)CCCNC(=[N@H])N
CACTVS 3.385COC(=O)[CH](Cc1ccccc1)NC(=O)[CH](NC(=O)[CH](Cc2ccccc2)NC(=O)CCCNC(N)=N)[CH](C)O
OpenEye OEToolkits 1.7.5CC(C(C(=O)NC(Cc1ccccc1)C(=O)OC)NC(=O)C(Cc2ccccc2)NC(=O)CCCNC(=N)N)O

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SMILES CANONICAL

CACTVS 3.385COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CCCNC(N)=N)[C@H](C)O
OpenEye OEToolkits 1.7.5[H]/N=C(\N)/NCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]([C@H](C)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)OC

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InChI

InChI 1.03InChI=1S/C28H38N6O6/c1-18(35)24(26(38)33-22(27(39)40-2)17-20-12-7-4-8-13-20)34-25(37)21(16-19-10-5-3-6-11-19)32-23(36)14-9-15-31-28(29)30/h3-8,10-13,18,21-22,24,35H,9,14-17H2,1-2H3,(H,32,36)(H,33,38)(H,34,37)(H4,29,30,31)/t18-,21-,22-,24-/m0/s1

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InChIKey

InChI 1.03QKSIUCFYHKTUCL-CKLTXHEASA-N

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SYSTEMATIC NAME

ACDLabs 12.01methyl N-(4-carbamimidamidobutanoyl)-L-phenylalanyl-L-allothreonyl-L-phenylalaninate
OpenEye OEToolkits 1.7.0methyl (2S)-2-[[(2S,3S)-2-[[(2S)-2-(4-carbamimidamidobutanoylamino)-3-phenyl-propanoyl]amino]-3-hydroxy-butanoyl]amino]-3-phenyl-propanoate

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PDB entries

Showing all 1 items

PDB-1hdt:
STRUCTURE OF A RETRO-BINDING PEPTIDE INHIBITOR COMPLEXED WITH HUMAN ALPHA-THROMBIN

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