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- ChemComp-00L: (1S,7S)-7-amino-7-benzyl-N-[(1S)-4-carbamimidamido-1-{(1S)-1-hydr... -

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Basic information

EntryDatabase: PDB chemical components / ID: 00L
NameName: (1S,7S)-7-amino-7-benzyl-N-[(1S)-4-carbamimidamido-1-{(1S)-1-hydroxy-2-oxo-2-[(2-phenylethyl)amino]ethyl}butyl]-8-oxohexahydro-1H-pyrazolo[1,2-a]pyridazine-1-carboxamide
Synonyms: MOL-126

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BIRD information

TypePeptide-like / Thrombin Inhibitor
DownloadsMolecular definition / Chemical definition / Family definition
Synonyms
  • (3S,6S)-6-amino-6-benzyl-N-[(2S,3S)-6-(diaminomethylideneamino)-2-hydroxy-1-oxo-1-(phenethylamino)hexan-3-yl]-5-oxo-2,3,7,8-tetrahydro-1H-pyrazolo[1,2-a]pyridazine-3-carboxamide (PubChem)
Annotation
  • Function: Inhibitor of THROMBIN, EC: 3.4.21.5EC: Inhibitor of THROMBIN, EC: 3.4.21.5 / Info source: PubMed: 10212123
External info
Familyalpha-ketoamide Thrombin Inhibitor

MOL-106 / MOL-126 / MOL-127

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Chemical information

Composition
Formula: C30H42N8O4 / Number of atoms: 84 / Formula weight: 578.706 / Formal charge: 0
Others

1a5g

00U

00W

PEA

Type: peptide-like / PDB classification: HETAIN / Three letter code: 00L / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1A5G / Subcomponent: 00U, 00W, PEA
History
Create componentOct 28, 2010
Modify subcomponent listNov 12, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify descriptorJan 5, 2012
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / PubChem / 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(NCCc1ccccc1)C(O)C(NC(=O)C3N2C(=O)C(N)(CCN2CC3)Cc4ccccc4)CCCNC(=[N@H])N
CACTVS 3.385NC(=N)NCCC[CH](NC(=O)[CH]1CCN2CC[C](N)(Cc3ccccc3)C(=O)N12)[CH](O)C(=O)NCCc4ccccc4
OpenEye OEToolkits 1.7.5c1ccc(cc1)CCNC(=O)C(C(CCCNC(=N)N)NC(=O)C2CCN3N2C(=O)C(CC3)(Cc4ccccc4)N)O

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SMILES CANONICAL

CACTVS 3.385NC(=N)NCCC[C@H](NC(=O)[C@@H]1CCN2CC[C@@](N)(Cc3ccccc3)C(=O)N12)[C@H](O)C(=O)NCCc4ccccc4
OpenEye OEToolkits 1.7.5[H]/N=C(\N)/NCCC[C@@H]([C@@H](C(=O)NCCc1ccccc1)O)NC(=O)[C@@H]2CCN3N2C(=O)[C@@](CC3)(Cc4ccccc4)N

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InChI

InChI 1.03InChI=1S/C30H42N8O4/c31-29(32)35-16-7-12-23(25(39)27(41)34-17-13-21-8-3-1-4-9-21)36-26(40)24-14-18-37-19-15-30(33,28(42)38(24)37)20-22-10-5-2-6-11-22/h1-6,8-11,23-25,39H,7,12-20,33H2,(H,34,41)(H,36,40)(H4,31,32,35)/t23-,24-,25-,30+/m0/s1

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InChIKey

InChI 1.03BCHJOEWNJFXZEK-DNHJLFCISA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1S,7S)-7-amino-7-benzyl-N-{(2S,3S)-6-carbamimidamido-2-hydroxy-1-oxo-1-[(2-phenylethyl)amino]hexan-3-yl}-8-oxohexahydro-1H-pyrazolo[1,2-a]pyridazine-1-carboxamide
OpenEye OEToolkits 1.7.0(3S,6S,9S)-6-azanyl-N-[(2S,3S)-6-carbamimidamido-2-hydroxy-1-oxo-1-(phenethylamino)hexan-3-yl]-5-oxo-6-(phenylmethyl)-2,3,7,8-tetrahydro-1H-pyrazolo[1,2-a]pyridazine-3-carboxamide

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PDB entries

Showing all 1 items

PDB-1a5g:
HUMAN THROMBIN COMPLEXED WITH NOVEL SYNTHETIC PEPTIDE MIMETIC INHIBITOR AND HIRUGEN

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