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- ChemComp-QHH: 1-[3-[(1~{R},3~{S})-3-[(2~{S})-2-butylpyrrolidin-1-yl]carbonylcyc... -

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Basic information

EntryDatabase: PDB chemical components / ID: QHH
NameName: 1-[3-[(1~{R},3~{S})-3-[(2~{S})-2-butylpyrrolidin-1-yl]carbonylcyclohexyl]phenyl]-5-cyclopropyl-pyrazole-4-carboxylic acid

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Chemical information

Composition
Formula: C28H37N3O3 / Number of atoms: 71 / Formula weight: 463.612 / Formal charge: 0
Others

6zez

Type: non-polymer / PDB classification: HETAIN / Three letter code: QHH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6ZEZ
History
Create componentJun 17, 2020
Initial releaseApr 14, 2021
External linksUniChem / ChemSpider / PubChem / SureChEMBL / 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 3.385CCCC[CH]1CCCN1C(=O)[CH]2CCC[CH](C2)c3cccc(c3)n4ncc(C(O)=O)c4C5CC5
OpenEye OEToolkits 2.0.7CCCCC1CCCN1C(=O)C2CCCC(C2)c3cccc(c3)n4c(c(cn4)C(=O)O)C5CC5

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SMILES CANONICAL

CACTVS 3.385CCCC[C@H]1CCCN1C(=O)[C@H]2CCC[C@H](C2)c3cccc(c3)n4ncc(C(O)=O)c4C5CC5
OpenEye OEToolkits 2.0.7CCCC[C@H]1CCCN1C(=O)[C@H]2CCC[C@H](C2)c3cccc(c3)n4c(c(cn4)C(=O)O)C5CC5

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InChI

InChI 1.03InChI=1S/C28H37N3O3/c1-2-3-10-23-12-6-15-30(23)27(32)22-9-4-7-20(16-22)21-8-5-11-24(17-21)31-26(19-13-14-19)25(18-29-31)28(33)34/h5,8,11,17-20,22-23H,2-4,6-7,9-10,12-16H2,1H3,(H,33,34)/t20-,22+,23+/m1/s1

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InChIKey

InChI 1.03UHBPMQISVQNVGD-PUHATCMVSA-N

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PDB entries

Showing all 1 items

PDB-6zez:
Keap1 kelch domain bound to a small molecule inhibitor of the Keap1-Nrf2 protein-protein interaction

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