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- ChemComp-I7N: N-[(3R)-1-(3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulf... -

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Basic information

EntryDatabase: PDB chemical components / ID: I7N
NameName: N-[(3R)-1-(3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)piperidine-3-carbonyl]-L-aspartic acid

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Chemical information

Composition
Formula: C24H22N2O11S / Number of atoms: 60 / Formula weight: 546.503 / Formal charge: 0
Others

5sca

Type: non-polymer / PDB classification: HETAIN / Three letter code: I7N / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SCA
History
Create componentJan 21, 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)c2c(O)c1O)N1CCCC(C1)C(=O)NC(CC(=O)O)C(=O)O
CACTVS 3.385OC(=O)C[CH](NC(=O)[CH]1CCCN(C1)[S](=O)(=O)c2cc3C(=O)c4ccccc4C(=O)c3c(O)c2O)C(O)=O
OpenEye OEToolkits 2.0.7c1ccc2c(c1)C(=O)c3cc(c(c(c3C2=O)O)O)S(=O)(=O)N4CCCC(C4)C(=O)NC(CC(=O)O)C(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)C[C@H](NC(=O)[C@@H]1CCCN(C1)[S](=O)(=O)c2cc3C(=O)c4ccccc4C(=O)c3c(O)c2O)C(O)=O
OpenEye OEToolkits 2.0.7c1ccc2c(c1)C(=O)c3cc(c(c(c3C2=O)O)O)S(=O)(=O)N4CCC[C@H](C4)C(=O)N[C@@H](CC(=O)O)C(=O)O

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InChI

InChI 1.03InChI=1S/C24H22N2O11S/c27-17(28)9-15(24(34)35)25-23(33)11-4-3-7-26(10-11)38(36,37)16-8-14-18(22(32)21(16)31)20(30)13-6-2-1-5-12(13)19(14)29/h1-2,5-6,8,11,15,31-32H,3-4,7,9-10H2,(H,25,33)(H,27,28)(H,34,35)/t11-,15+/m1/s1

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InChIKey

InChI 1.03HWQZQOYBMBRIAX-ABAIWWIYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(3R)-1-(3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)piperidine-3-carbonyl]-L-aspartic acid
OpenEye OEToolkits 2.0.7(2~{S})-2-[[(3~{R})-1-[3,4-bis(oxidanyl)-9,10-bis(oxidanylidene)anthracen-2-yl]sulfonylpiperidin-3-yl]carbonylamino]butanedioic acid

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PDB entries

Showing all 1 items

PDB-5sca:
Structure of liver pyruvate kinase in complex with anthraquinone derivative 36

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