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- ChemComp-PR1: 4-HYDROXY-3-[2-OXO-3-(THIENO[3,2-B]PYRIDINE-2-SULFONYLAMINO)-PYRR... -

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Basic information

EntryDatabase: PDB chemical components / ID: PR1
NameName: 4-hydroxy-3-[2-oxo-3-(thieno[3,2-B]pyridine-2-sulfonylamino)-pyrrolidin-1-ylmethyl]-benzamidine
Synonyms: RPR131247

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Chemical information

Composition
Formula: C19H19N5O4S2 / Number of atoms: 49 / Formula weight: 445.515 / Formal charge: 0
Others

1f0t

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: PR1 / Model coordinates PDB-ID: 1F0T
History
Create componentMay 22, 2000
Modify descriptorJun 4, 2011
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 10.04O=C2N(Cc1cc(C(=[N@H])N)ccc1O)CCC2NS(=O)(=O)c4sc3cccnc3c4
CACTVS 3.341NC(=N)c1ccc(O)c(CN2CC[CH](N[S](=O)(=O)c3sc4cccnc4c3)C2=O)c1
OpenEye OEToolkits 1.5.0c1cc2c(cc(s2)S(=O)(=O)NC3CCN(C3=O)Cc4cc(ccc4O)C(=N)N)nc1

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SMILES CANONICAL

CACTVS 3.341NC(=N)c1ccc(O)c(CN2CC[C@H](N[S](=O)(=O)c3sc4cccnc4c3)C2=O)c1
OpenEye OEToolkits 1.5.0c1cc2c(cc(s2)S(=O)(=O)N[C@H]3CCN(C3=O)Cc4cc(ccc4O)C(=N)N)nc1

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InChI

InChI 1.03InChI=1S/C19H19N5O4S2/c20-18(21)11-3-4-15(25)12(8-11)10-24-7-5-13(19(24)26)23-30(27,28)17-9-14-16(29-17)2-1-6-22-14/h1-4,6,8-9,13,23,25H,5,7,10H2,(H3,20,21)/t13-/m0/s1

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InChIKey

InChI 1.03PQJGWYQPOHCEDO-ZDUSSCGKSA-N

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SYSTEMATIC NAME

ACDLabs 10.044-hydroxy-3-({(3S)-2-oxo-3-[(thieno[3,2-b]pyridin-2-ylsulfonyl)amino]pyrrolidin-1-yl}methyl)benzenecarboximidamide
OpenEye OEToolkits 1.5.04-hydroxy-3-[[(3S)-2-oxo-3-(thieno[4,5-b]pyridin-2-ylsulfonylamino)pyrrolidin-1-yl]methyl]benzenecarboximidamide

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PDB entries

Showing all 1 items

PDB-1f0t:
BOVINE TRYPSIN COMPLEXED WITH RPR131247

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