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- ChemComp-QJK: 5-[(2~{R})-3-(4-chlorophenyl)carbonyl-2-(4-nitrophenyl)-4-oxidany... -

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Basic information

EntryDatabase: PDB chemical components / ID: QJK
NameName: 5-[(2~{R})-3-(4-chlorophenyl)carbonyl-2-(4-nitrophenyl)-4-oxidanyl-5-oxidanylidene-2~{H}-pyrrol-1-yl]-2-oxidanyl-benzoic acid

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Chemical information

Composition
Formula: C24H15ClN2O8 / Number of atoms: 50 / Formula weight: 494.838 / Formal charge: 0
Others

6zfi
PDB Unreleased entry

Type: non-polymer / PDB classification: HETAIN / Three letter code: QJK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6ZFI
History
Create componentJun 17, 2020
Initial releaseDec 28, 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

CACTVS 3.385OC(=O)c1cc(ccc1O)N2[CH](c3ccc(cc3)[N](=O)=O)C(=C(O)C2=O)C(=O)c4ccc(Cl)cc4
OpenEye OEToolkits 2.0.7c1cc(ccc1C2C(=C(C(=O)N2c3ccc(c(c3)C(=O)O)O)O)C(=O)c4ccc(cc4)Cl)N(=O)=O

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SMILES CANONICAL

CACTVS 3.385OC(=O)c1cc(ccc1O)N2[C@H](c3ccc(cc3)[N](=O)=O)C(=C(O)C2=O)C(=O)c4ccc(Cl)cc4
OpenEye OEToolkits 2.0.7c1cc(ccc1[C@@H]2C(=C(C(=O)N2c3ccc(c(c3)C(=O)O)O)O)C(=O)c4ccc(cc4)Cl)N(=O)=O

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InChI

InChI 1.03InChI=1S/C24H15ClN2O8/c25-14-5-1-13(2-6-14)21(29)19-20(12-3-7-15(8-4-12)27(34)35)26(23(31)22(19)30)16-9-10-18(28)17(11-16)24(32)33/h1-11,20,28,30H,(H,32,33)/t20-/m1/s1

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InChIKey

InChI 1.03JNIFVXVQHFKKPJ-HXUWFJFHSA-N

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PDB entries

Showing all 1 items

PDB-8a9g:
Binary complex of 14-3-3 zeta Glucocorticoid Receptor (GR) pT524 peptide stabilised by (R)-para chloropyrrolidone1

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