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- ChemComp-UN5: {3(S)-METHYLCARBAMOYL-2-[3-(3-SULFOAMINO-PHENYL)-PROPIONYL]-1,2,3... -

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Basic information

EntryDatabase: PDB chemical components / ID: UN5
NameName: {3(S)-methylcarbamoyl-2-[3-(3-sulfoamino-phenyl)-propionyl]-1,2,3,4-tetrahydro-isoquinolin-7-yl}-sulfamic acid

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Chemical information

Composition
Formula: C20H24N4O8S2 / Number of atoms: 58 / Formula weight: 512.557 / Formal charge: 0
Others

2f6z

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: UN5 / Model coordinates PDB-ID: 2F6Z
History
Create componentDec 1, 2005
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=S(=O)(O)Nc1cccc(c1)CCC(=O)N3C(C(=O)NC)Cc2c(cc(cc2)NS(=O)(=O)O)C3
CACTVS 3.341CNC(=O)[CH]1Cc2ccc(N[S](O)(=O)=O)cc2CN1C(=O)CCc3cccc(N[S](O)(=O)=O)c3
OpenEye OEToolkits 1.5.0CNC(=O)C1Cc2ccc(cc2CN1C(=O)CCc3cccc(c3)NS(=O)(=O)O)NS(=O)(=O)O

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SMILES CANONICAL

CACTVS 3.341CNC(=O)[C@@H]1Cc2ccc(N[S](O)(=O)=O)cc2CN1C(=O)CCc3cccc(N[S](O)(=O)=O)c3
OpenEye OEToolkits 1.5.0CNC(=O)[C@@H]1Cc2ccc(cc2CN1C(=O)CCc3cccc(c3)NS(=O)(=O)O)NS(=O)(=O)O

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InChI

InChI 1.03InChI=1S/C20H24N4O8S2/c1-21-20(26)18-11-14-6-7-17(23-34(30,31)32)10-15(14)12-24(18)19(25)8-5-13-3-2-4-16(9-13)22-33(27,28)29/h2-4,6-7,9-10,18,22-23H,5,8,11-12H2,1H3,(H,21,26)(H,27,28,29)(H,30,31,32)/t18-/m0/s1

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InChIKey

InChI 1.03VXWOHWHCMDFHJS-SFHVURJKSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(3-{3-[(3S)-3-(methylcarbamoyl)-7-(sulfoamino)-3,4-dihydroisoquinolin-2(1H)-yl]-3-oxopropyl}phenyl)sulfamic acid
OpenEye OEToolkits 1.5.0[(3S)-3-(methylcarbamoyl)-2-[3-[3-(sulfoamino)phenyl]propanoyl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfamic acid

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PDB entries

Showing all 1 items

PDB-2f6z:
Protein tyrosine phosphatase 1B with sulfamic acid inhibitors

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