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- ChemComp-PR2: THIENO[3,2-B]PYRIDINE-2-SULFONIC ACID [2-OXO-1-(1H-PYRROLO[2,3-C]... -

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Basic information

EntryDatabase: PDB chemical components / ID: PR2
NameName: thieno[3,2-B]pyridine-2-sulfonic acid [2-oxo-1-(1H-pyrrolo[2,3-C]pyridin-2-ylmethyl)-pyrrolidin-3-yl]-amide
Synonyms: RPR208707

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Chemical information

Composition
Formula: C19H17N5O3S2 / Number of atoms: 46 / Formula weight: 427.5 / Formal charge: 0
Others

1f0s

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: PR2 / Model coordinates PDB-ID: 1F0S
History
Create componentMay 22, 2000
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / DrugBank / Nikkaji / PubChem / PubChem_TPharma / 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=C3N(Cc2cc1ccncc1n2)CCC3NS(=O)(=O)c5sc4cccnc4c5
CACTVS 3.341O=C1[CH](CCN1Cc2[nH]c3cnccc3c2)N[S](=O)(=O)c4sc5cccnc5c4
OpenEye OEToolkits 1.5.0c1cc2c(cc(s2)S(=O)(=O)NC3CCN(C3=O)Cc4cc5ccncc5[nH]4)nc1

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SMILES CANONICAL

CACTVS 3.341O=C1[C@H](CCN1Cc2[nH]c3cnccc3c2)N[S](=O)(=O)c4sc5cccnc5c4
OpenEye OEToolkits 1.5.0c1cc2c(cc(s2)S(=O)(=O)N[C@H]3CCN(C3=O)Cc4cc5ccncc5[nH]4)nc1

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InChI

InChI 1.03InChI=1S/C19H17N5O3S2/c25-19-14(23-29(26,27)18-9-15-17(28-18)2-1-5-21-15)4-7-24(19)11-13-8-12-3-6-20-10-16(12)22-13/h1-3,5-6,8-10,14,22-23H,4,7,11H2/t14-/m0/s1

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InChIKey

InChI 1.03PLXOQMHGHDZMSX-AWEZNQCLSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-[(3S)-2-oxo-1-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)pyrrolidin-3-yl]thieno[3,2-b]pyridine-2-sulfonamide
OpenEye OEToolkits 1.5.0N-[(3S)-2-oxo-1-(1H-pyrrolo[5,4-c]pyridin-2-ylmethyl)pyrrolidin-3-yl]thieno[4,5-b]pyridine-2-sulfonamide

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PDB entries

Showing all 1 items

PDB-1f0s:
Crystal Structure of Human Coagulation Factor XA Complexed with RPR208707

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