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- ChemComp-QGG: 1-({4-CHLORO-1-[(DIAMINOMETHYLIDENE)AMINO]ISOQUINOLIN-7-YL}SULFON... -

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Basic information

EntryDatabase: PDB chemical components / ID: QGG
NameName: 1-({4-chloro-1-[(diaminomethylidene)amino]isoquinolin-7-yl}sulfonyl)-D-proline

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Chemical information

Composition
Formula: C15H16ClN5O4S / Number of atoms: 42 / Formula weight: 397.837 / Formal charge: 0
Others

2vnt

Type: non-polymer / Three letter code: QGG / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2VNT
History
Create componentFeb 7, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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 10.04O=C(O)C3N(S(=O)(=O)c2cc1c(/N=C(\N)N)ncc(Cl)c1cc2)CCC3
CACTVS 3.341NC(N)=Nc1ncc(Cl)c2ccc(cc12)[S](=O)(=O)N3CCC[CH]3C(O)=O
OpenEye OEToolkits 1.5.0c1cc2c(cc1S(=O)(=O)N3CCCC3C(=O)O)c(ncc2Cl)N=C(N)N

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SMILES CANONICAL

CACTVS 3.341NC(N)=Nc1ncc(Cl)c2ccc(cc12)[S](=O)(=O)N3CCC[C@@H]3C(O)=O
OpenEye OEToolkits 1.5.0c1cc2c(cc1S(=O)(=O)N3CCC[C@@H]3C(=O)O)c(ncc2Cl)N=C(N)N

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InChI

InChI 1.03InChI=1S/C15H16ClN5O4S/c16-11-7-19-13(20-15(17)18)10-6-8(3-4-9(10)11)26(24,25)21-5-1-2-12(21)14(22)23/h3-4,6-7,12H,1-2,5H2,(H,22,23)(H4,17,18,19,20)/t12-/m1/s1

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InChIKey

InChI 1.03MWEYSFQTTAFUFL-GFCCVEGCSA-N

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SYSTEMATIC NAME

ACDLabs 10.041-({4-chloro-1-[(diaminomethylidene)amino]isoquinolin-7-yl}sulfonyl)-D-proline
OpenEye OEToolkits 1.5.0(2R)-1-[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylpyrrolidine-2-carboxylic acid

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PDB entries

Showing all 1 items

PDB-2vnt:
Urokinase-Type Plasminogen Activator Inhibitor Complex with a 1-(7- SULPHOAMIDOISOQUINOLINYL)GUANIDINE

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