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- ChemComp-2QI: calcitroic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: 2QI
NameName: calcitroic acid
Synonyms: (3~{R})-3-[(1~{R},3~{a}~{S},4~{E},7~{a}~{R})-7~{a}-methyl-4-[(2~{Z})-2-[(3~{S},5~{R})-2-methylidene-3,5-bis(oxidanyl)cyclohexylidene]ethylidene]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-1-yl]butanoic acid

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Chemical information

Composition
Formula: C23H34O4 / Number of atoms: 61 / Formula weight: 374.514 / Formal charge: 0
Others

7oxu

Type: non-polymer / PDB classification: HETAIN / Three letter code: 2QI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7OXU
History
Create componentJun 23, 2021
Initial releaseJul 13, 2022
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / KEGG_Ligand / LipidMaps / NMRShiftDB / Nikkaji / PubChem / SureChEMBL / ZINC / 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 3.385C[CH](CC(O)=O)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C[CH](O)C3=C
OpenEye OEToolkits 2.0.7CC(CC(=O)O)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C

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SMILES CANONICAL

CACTVS 3.385C[C@H](CC(O)=O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C3\C[C@@H](O)C[C@H](O)C3=C
OpenEye OEToolkits 2.0.7C[C@H](CC(=O)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C

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InChI

InChI 1.03InChI=1S/C23H34O4/c1-14(11-22(26)27)19-8-9-20-16(5-4-10-23(19,20)3)6-7-17-12-18(24)13-21(25)15(17)2/h6-7,14,18-21,24-25H,2,4-5,8-13H2,1,3H3,(H,26,27)/b16-6+,17-7-/t14-,18-,19-,20+,21+,23-/m1/s1

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InChIKey

InChI 1.03MBLYZRMZFUWLOZ-ZTIKAOTBSA-N

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PDB entries

Showing all 1 items

PDB-7oxu:
VDR complex - calcitroic acid

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