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- ChemComp-V28: N-({1-[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]-1H-1,2,3-tr... -

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Basic information

EntryDatabase: PDB chemical components / ID: V28
NameName: N-({1-[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]-1H-1,2,3-triazol-4-yl}methyl)-N-[([1,1'-biphenyl]-4-yl)sulfonyl]-D-valine

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Chemical information

Composition
Formula: C28H35N5O9S / Number of atoms: 78 / Formula weight: 617.671 / Formal charge: 0
Others

5i4o

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: V28 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5I4O
History
Create componentFeb 28, 2016
Initial releaseJul 6, 2016
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 12.01O=S(=O)(c1ccc(cc1)c2ccccc2)N(C(C(=O)O)C(C)C)Cc3cn(nn3)C4OC(CO)C(O)C(C4NC(C)=O)O
CACTVS 3.385CC(C)[CH](N(Cc1cn(nn1)[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2NC(C)=O)[S](=O)(=O)c3ccc(cc3)c4ccccc4)C(O)=O
OpenEye OEToolkits 2.0.4CC(C)C(C(=O)O)N(Cc1cn(nn1)C2C(C(C(C(O2)CO)O)O)NC(=O)C)S(=O)(=O)c3ccc(cc3)c4ccccc4

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SMILES CANONICAL

CACTVS 3.385CC(C)[C@@H](N(Cc1cn(nn1)[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[S](=O)(=O)c3ccc(cc3)c4ccccc4)C(O)=O
OpenEye OEToolkits 2.0.4CC(C)[C@H](C(=O)O)N(Cc1cn(nn1)[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C)S(=O)(=O)c3ccc(cc3)c4ccccc4

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InChI

InChI 1.03InChI=1S/C28H35N5O9S/c1-16(2)24(28(38)39)33(43(40,41)21-11-9-19(10-12-21)18-7-5-4-6-8-18)14-20-13-32(31-30-20)27-23(29-17(3)35)26(37)25(36)22(15-34)42-27/h4-13,16,22-27,34,36-37H,14-15H2,1-3H3,(H,29,35)(H,38,39)/t22-,23-,24-,25-,26-,27-/m1/s1

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InChIKey

InChI 1.03KNBZJXWGCBPDHT-ZRRJEQDASA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-({1-[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]-1H-1,2,3-triazol-4-yl}methyl)-N-[([1,1'-biphenyl]-4-yl)sulfonyl]-D-valine
OpenEye OEToolkits 2.0.4(2~{R})-2-[[1-[(2~{R},3~{R},4~{R},5~{S},6~{R})-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]-1,2,3-triazol-4-yl]methyl-(4-phenylphenyl)sulfonyl-amino]-3-methyl-butanoic acid

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PDB entries

Showing all 1 items

PDB-5i4o:
Crystal structure of the catalytic domain of MMP-12 in complex with a selective sugar-conjugated triazole-linked carboxylate zinc-chelator water-soluble inhibitor (DC28).

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