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- ChemComp-53Q: Clomifene -

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Basic information

EntryDatabase: PDB chemical components / ID: 53Q
NameName: Clomifene
Synonyms: 1-[(E)-2-chloro-1,2-diphenylethenyl]-4-methoxybenzene; clomiphene

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Chemical information

Composition
Formula: C26H28ClNO / Number of atoms: 57 / Formula weight: 405.96 / Formal charge: 0
Others

5cqj

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 53Q / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5CQJ
History
Create componentJul 22, 2015
Initial releaseAug 19, 2015
Modify formulaFeb 4, 2020
Modify descriptorFeb 4, 2020
Modify synonymsMay 26, 2020
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / ChemicalBook / DrugBank / GtoPharmacology / PubChem / PubChem_TPharma / 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

ACDLabs 12.01C(Oc1ccc(cc1)\C(=C(/c2ccccc2)Cl)c3ccccc3)CN(CC)CC
CACTVS 3.385CCN(CC)CCOc1ccc(cc1)C(=C(Cl)c2ccccc2)c3ccccc3
OpenEye OEToolkits 2.0.7CCN(CC)CCOc1ccc(cc1)C(=C(c2ccccc2)Cl)c3ccccc3

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SMILES CANONICAL

CACTVS 3.385CCN(CC)CCOc1ccc(cc1)\C(=C(Cl)/c2ccccc2)c3ccccc3
OpenEye OEToolkits 2.0.7CCN(CC)CCOc1ccc(cc1)/C(=C(\c2ccccc2)/Cl)/c3ccccc3

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InChI

InChI 1.03InChI=1S/C26H28ClNO/c1-3-28(4-2)19-20-29-24-17-15-22(16-18-24)25(21-11-7-5-8-12-21)26(27)23-13-9-6-10-14-23/h5-18H,3-4,19-20H2,1-2H3/b26-25+

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InChIKey

InChI 1.03GKIRPKYJQBWNGO-OCEACIFDSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-{4-[(E)-2-chloro-1,2-diphenylethenyl]phenoxy}-N,N-diethylethan-1-amine
OpenEye OEToolkits 2.0.72-[4-[(~{E})-2-chloranyl-1,2-diphenyl-ethenyl]phenoxy]-~{N},~{N}-diethyl-ethanamine

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PDB entries

Showing all 3 items

PDB-5cqj:
Crystal structure of E. coli undecaprenyl pyrophosphate synthase in complex with clomiphene

PDB-6vpf:
Estrogen Receptor Alpha Ligand Binding Domain in Complex with the Selective Estrogen Receptor Modulator Clomiphene

PDB-7jlj:
Crystal structure of Bacillus subtilis UppS in complex with clomiphene

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