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- ChemComp-RRP: 3-({4-[(6-CHLORO-1-BENZOTHIEN-2-YL)SULFONYL]-2-OXOPIPERAZIN-1-YL}... -

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Basic information

EntryDatabase: PDB chemical components / ID: RRP
NameName: 3-({4-[(6-chloro-1-benzothien-2-yl)sulfonyl]-2-oxopiperazin-1-yl}methyl)benzenecarboximidamide

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Chemical information

Composition
Formula: C20H19ClN4O3S2 / Number of atoms: 49 / Formula weight: 462.973 / Formal charge: 0
Others

1nfu

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: RRP / Model coordinates PDB-ID: 1NFU
History
Create componentJan 27, 2003
Modify descriptorJun 4, 2011
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)ccc1)CCN(C2)S(=O)(=O)c4sc3cc(Cl)ccc3c4
CACTVS 3.341NC(=N)c1cccc(CN2CCN(CC2=O)[S](=O)(=O)c3sc4cc(Cl)ccc4c3)c1
OpenEye OEToolkits 1.5.0c1cc(cc(c1)C(=N)N)CN2CCN(CC2=O)S(=O)(=O)c3cc4ccc(cc4s3)Cl

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SMILES CANONICAL

CACTVS 3.341NC(=N)c1cccc(CN2CCN(CC2=O)[S](=O)(=O)c3sc4cc(Cl)ccc4c3)c1
OpenEye OEToolkits 1.5.0c1cc(cc(c1)C(=N)N)CN2CC[N@@](CC2=O)S(=O)(=O)c3cc4ccc(cc4s3)Cl

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InChI

InChI 1.03InChI=1S/C20H19ClN4O3S2/c21-16-5-4-14-9-19(29-17(14)10-16)30(27,28)25-7-6-24(18(26)12-25)11-13-2-1-3-15(8-13)20(22)23/h1-5,8-10H,6-7,11-12H2,(H3,22,23)

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InChIKey

InChI 1.03PRMSFVUWLBPPLY-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.043-({4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxopiperazin-1-yl}methyl)benzenecarboximidamide
OpenEye OEToolkits 1.5.03-[[(4S)-4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxo-piperazin-1-yl]methyl]benzenecarboximidamide

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PDB entries

Showing all 1 items

PDB-1nfu:
CRYSTAL STRUCTURE OF HUMAN COAGULATION FACTOR XA COMPLEXED WITH RPR132747

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