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- ChemComp-RRR: 4-{[(E)-2-(5-CHLOROTHIEN-2-YL)VINYL]SULFONYL}-1-(1H-PYRROLO[3,2-C... -

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Basic information

EntryDatabase: PDB chemical components / ID: RRR
NameName: 4-{[(E)-2-(5-chlorothien-2-yl)vinyl]sulfonyl}-1-(1H-pyrrolo[3,2-C]pyridin-2-ylmethyl)piperazin-2-one

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Chemical information

Composition
Formula: C18H17ClN4O3S2 / Number of atoms: 45 / Formula weight: 436.936 / Formal charge: 0
Others

1nfw

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: RRR / Model coordinates PDB-ID: 1NFW
History
Create componentJan 29, 2003
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / Brenda / DrugBank / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / 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 10.04Clc4sc(/C=C/S(=O)(=O)N3CC(=O)N(Cc2cc1cnccc1n2)CC3)cc4
CACTVS 3.341Clc1sc(cc1)C=C[S](=O)(=O)N2CCN(Cc3[nH]c4ccncc4c3)C(=O)C2
OpenEye OEToolkits 1.5.0c1cc(sc1C=CS(=O)(=O)N2CCN(C(=O)C2)Cc3cc4cnccc4[nH]3)Cl

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SMILES CANONICAL

CACTVS 3.341Clc1sc(cc1)/C=C/[S](=O)(=O)N2CCN(Cc3[nH]c4ccncc4c3)C(=O)C2
OpenEye OEToolkits 1.5.0c1cc(sc1\C=C\S(=O)(=O)[N@]2CCN(C(=O)C2)Cc3cc4cnccc4[nH]3)Cl

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InChI

InChI 1.03InChI=1S/C18H17ClN4O3S2/c19-17-2-1-15(27-17)4-8-28(25,26)23-7-6-22(18(24)12-23)11-14-9-13-10-20-5-3-16(13)21-14/h1-5,8-10,21H,6-7,11-12H2/b8-4+

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InChIKey

InChI 1.03PLWVUIRWJVKSSD-XBXARRHUSA-N

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SYSTEMATIC NAME

ACDLabs 10.044-{[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonyl}-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazin-2-one
OpenEye OEToolkits 1.5.0(4S)-4-[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonyl-1-(1H-pyrrolo[4,5-c]pyridin-2-ylmethyl)piperazin-2-one

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PDB entries

Showing all 1 items

PDB-1nfw:
CRYSTAL STRUCTURE OF HUMAN COAGULATION FACTOR XA COMPLEXED WITH RPR209685

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