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- ChemComp-I9F: dimethyl (2R)-2-hydroxy-2-{2-[4-(3-hydroxy-9,10-dioxo-9,10-dihydr... -

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Basic information

EntryDatabase: PDB chemical components / ID: I9F
NameName: dimethyl (2R)-2-hydroxy-2-{2-[4-(3-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)piperazin-1-yl]-2-oxoethyl}butanedioate

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Chemical information

Composition
Formula: C26H26N2O11S / Number of atoms: 66 / Formula weight: 574.556 / Formal charge: 0
Others

5sci

Type: non-polymer / PDB classification: HETAIN / Three letter code: I9F / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SCI
History
Create componentJan 24, 2022
Initial releaseMar 16, 2022
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)(c1cc2C(=O)c3ccccc3C(=O)c2cc1O)N1CCN(CC1)C(=O)CC(O)(CC(=O)OC)C(=O)OC
CACTVS 3.385COC(=O)C[C](O)(CC(=O)N1CCN(CC1)[S](=O)(=O)c2cc3C(=O)c4ccccc4C(=O)c3cc2O)C(=O)OC
OpenEye OEToolkits 2.0.7COC(=O)CC(CC(=O)N1CCN(CC1)S(=O)(=O)c2cc3c(cc2O)C(=O)c4ccccc4C3=O)(C(=O)OC)O

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SMILES CANONICAL

CACTVS 3.385COC(=O)C[C@](O)(CC(=O)N1CCN(CC1)[S](=O)(=O)c2cc3C(=O)c4ccccc4C(=O)c3cc2O)C(=O)OC
OpenEye OEToolkits 2.0.7COC(=O)C[C@](CC(=O)N1CCN(CC1)S(=O)(=O)c2cc3c(cc2O)C(=O)c4ccccc4C3=O)(C(=O)OC)O

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InChI

InChI 1.03InChI=1S/C26H26N2O11S/c1-38-22(31)14-26(35,25(34)39-2)13-21(30)27-7-9-28(10-8-27)40(36,37)20-12-18-17(11-19(20)29)23(32)15-5-3-4-6-16(15)24(18)33/h3-6,11-12,29,35H,7-10,13-14H2,1-2H3/t26-/m1/s1

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InChIKey

InChI 1.03RCVSIAGVCLZIRH-AREMUKBSSA-N

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SYSTEMATIC NAME

ACDLabs 12.01dimethyl (2R)-2-hydroxy-2-{2-[4-(3-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)piperazin-1-yl]-2-oxoethyl}butanedioate
OpenEye OEToolkits 2.0.7dimethyl (2~{R})-2-oxidanyl-2-[2-[4-[3-oxidanyl-9,10-bis(oxidanylidene)anthracen-2-yl]sulfonylpiperazin-1-yl]-2-oxidanylidene-ethyl]butanedioate

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PDB entries

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PDB-5sci:
Structure of liver pyruvate kinase in complex with anthraquinone derivative 105

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