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- ChemComp-VK6: 2-[(2~{Z})-3-oxidanyl-2-[(3~{R})-1-(phenylsulfonyl)pyrrolidin-3-y... -

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Basic information

EntryDatabase: PDB chemical components / ID: VK6
NameName: 2-[(2~{Z})-3-oxidanyl-2-[(3~{R})-1-(phenylsulfonyl)pyrrolidin-3-yl]carbonylimino-1,3-thiazol-4-yl]ethanoic acid

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Chemical information

Composition
Formula: C16H17N3O6S2 / Number of atoms: 44 / Formula weight: 411.453 / Formal charge: 0
Others

8k73

Type: non-polymer / PDB classification: HETAIN / Three letter code: VK6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8K73
History
Create componentJul 27, 2023
Initial releaseDec 13, 2023
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

CACTVS 3.385ON1C(=CSC1=NC(=O)[CH]2CCN(C2)[S](=O)(=O)c3ccccc3)CC(O)=O
OpenEye OEToolkits 2.0.7c1ccc(cc1)S(=O)(=O)N2CCC(C2)C(=O)N=C3N(C(=CS3)CC(=O)O)O

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SMILES CANONICAL

CACTVS 3.385ON1C(=CSC1=NC(=O)[C@@H]2CCN(C2)[S](=O)(=O)c3ccccc3)CC(O)=O
OpenEye OEToolkits 2.0.7c1ccc(cc1)S(=O)(=O)N2CC[C@H](C2)C(=O)/N=C\3/N(C(=CS3)CC(=O)O)O

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InChI

InChI 1.06InChI=1S/C16H17N3O6S2/c20-14(21)8-12-10-26-16(19(12)23)17-15(22)11-6-7-18(9-11)27(24,25)13-4-2-1-3-5-13/h1-5,10-11,23H,6-9H2,(H,20,21)/b17-16-/t11-/m1/s1

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InChIKey

InChI 1.06SIHOQGBZZIZREU-RRGFCBMYSA-N

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PDB entries

Showing all 1 items

PDB-8k73:
Factor-inhibiting hypoxia-inducible factor in complex with Zn(II) and 2-(3-hydroxy-2-((1-(phenylsulfonyl)pyrrolidine-3-carbonyl)imino)-2,3-dihydrothiazol-4-yl)acetic acid

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