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- ChemComp-T9C: (S)-4'-hydroxy-3'-(6-methyl-2-oxo-3-(1H-pyrazol-4-yl)indolin-3-yl... -

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Basic information

EntryDatabase: PDB chemical components / ID: T9C
NameName: (S)-4'-hydroxy-3'-(6-methyl-2-oxo-3-(1H-pyrazol-4-yl)indolin-3-yl)-[1,1'-biphenyl]-2,4-dicarboxylic acid
Synonyms: 4-[3-[(3S)-6-methyl-2-oxidanylidene-3-(1H-pyrazol-4-yl)-1H-indol-3-yl]-4-oxidanyl-phenyl]benzene-1,3-dicarboxylic acid

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Chemical information

Composition
Formula: C26H19N3O6 / Number of atoms: 54 / Formula weight: 469.446 / Formal charge: 0
Others

8c3u

Type: non-polymer / PDB classification: HETAIN / Three letter code: T9C / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8C3U
History
Create componentJan 4, 2023
Initial releaseSep 13, 2023
External linksUniChem / ChemSpider / PubChem / 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 3.385Cc1ccc2c(NC(=O)[C]2(c3c[nH]nc3)c4cc(ccc4O)c5ccc(cc5C(O)=O)C(O)=O)c1
OpenEye OEToolkits 2.0.7Cc1ccc2c(c1)NC(=O)C2(c3cc(ccc3O)c4ccc(cc4C(=O)O)C(=O)O)c5c[nH]nc5

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SMILES CANONICAL

CACTVS 3.385Cc1ccc2c(NC(=O)[C@@]2(c3c[nH]nc3)c4cc(ccc4O)c5ccc(cc5C(O)=O)C(O)=O)c1
OpenEye OEToolkits 2.0.7Cc1ccc2c(c1)NC(=O)[C@]2(c3cc(ccc3O)c4ccc(cc4C(=O)O)C(=O)O)c5c[nH]nc5

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InChI

InChI 1.06InChI=1S/C26H19N3O6/c1-13-2-6-19-21(8-13)29-25(35)26(19,16-11-27-28-12-16)20-10-14(4-7-22(20)30)17-5-3-15(23(31)32)9-18(17)24(33)34/h2-12,30H,1H3,(H,27,28)(H,29,35)(H,31,32)(H,33,34)/t26-/m1/s1

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InChIKey

InChI 1.06QNQTUANCNUSMBX-AREMUKBSSA-N

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PDB entries

Showing all 1 items

PDB-8c3u:
Crystal Structure of human IL-1beta in complex with a low molecular weight antagonist

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