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- ChemComp-R56: 5-OXO-6-PHENYLMETHANESULFONYLAMINO-HEXAHYDRO-THIAZOLO[3,2-A]PYRID... -

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Basic information

EntryDatabase: PDB chemical components / ID: R56
NameName: 5-oxo-6-phenylmethanesulfonylamino-hexahydro-thiazolo[3,2-A]pyridine-3-carboxylic acid (3-guanidino-propyl)-amide

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Chemical information

Composition
Formula: C19H28N6O4S2 / Number of atoms: 59 / Formula weight: 468.593 / Formal charge: 0
Others

1bhx

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: R56 / Model coordinates PDB-ID: 1BHX
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / Nikkaji / 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 10.04O=S(=O)(NC2C(=O)N1C(SCC1C(=O)NCCCNC(=[N@H])N)CC2)Cc3ccccc3
CACTVS 3.341NC(=N)NCCCNC(=O)[CH]1CS[CH]2CC[CH](N[S](=O)(=O)Cc3ccccc3)C(=O)N12
OpenEye OEToolkits 1.5.0c1ccc(cc1)CS(=O)(=O)NC2CCC3N(C2=O)C(CS3)C(=O)NCCCNC(=N)N

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SMILES CANONICAL

CACTVS 3.341NC(=N)NCCCNC(=O)[C@@H]1CS[C@H]2CC[C@@H](N[S](=O)(=O)Cc3ccccc3)C(=O)N12
OpenEye OEToolkits 1.5.0c1ccc(cc1)CS(=O)(=O)N[C@@H]2CC[C@H]3N(C2=O)[C@@H](CS3)C(=O)NCCCNC(=N)N

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InChI

InChI 1.03InChI=1S/C19H28N6O4S2/c20-19(21)23-10-4-9-22-17(26)15-11-30-16-8-7-14(18(27)25(15)16)24-31(28,29)12-13-5-2-1-3-6-13/h1-3,5-6,14-16,24H,4,7-12H2,(H,22,26)(H4,20,21,23)/t14-,15+,16+/m1/s1

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InChIKey

InChI 1.03SOIIHESTBYNJRH-PMPSAXMXSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(3R,6R,8aS)-6-[(benzylsulfonyl)amino]-N-(3-carbamimidamidopropyl)-5-oxohexahydro-5H-[1,3]thiazolo[3,2-a]pyridine-3-carboxamide
OpenEye OEToolkits 1.5.0(3R,6R,8aS)-N-(3-carbamimidamidopropyl)-5-oxo-6-(phenylmethylsulfonylamino)-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[2,3-f]pyridine-3-carboxamide

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PDB entries

Showing all 1 items

PDB-1bhx:
X-RAY STRUCTURE OF THE COMPLEX OF HUMAN ALPHA THROMBIN WITH THE INHIBITOR SDZ 229-357

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