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- ChemComp-N55: 2-chloranyl-4-[4-[(1~{R})-1-imidazol-1-ylprop-2-enyl]phenyl]phenol -

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Basic information

EntryDatabase: PDB chemical components / ID: N55
NameName: 2-chloranyl-4-[4-[(1~{R})-1-imidazol-1-ylprop-2-enyl]phenyl]phenol

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Chemical information

Composition
Formula: C18H15ClN2O / Number of atoms: 37 / Formula weight: 310.778 / Formal charge: 0
Others

6te7

Type: non-polymer / PDB classification: HETAIN / Three letter code: N55 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6TE7
History
Create componentNov 12, 2019
Initial releaseMay 26, 2021
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 3.385Oc1ccc(cc1Cl)c2ccc(cc2)[CH](C=C)n3ccnc3
OpenEye OEToolkits 2.0.7C=CC(c1ccc(cc1)c2ccc(c(c2)Cl)O)n3ccnc3

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SMILES CANONICAL

CACTVS 3.385Oc1ccc(cc1Cl)c2ccc(cc2)[C@@H](C=C)n3ccnc3
OpenEye OEToolkits 2.0.7C=C[C@H](c1ccc(cc1)c2ccc(c(c2)Cl)O)n3ccnc3

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InChI

InChI 1.03InChI=1S/C18H15ClN2O/c1-2-17(21-10-9-20-12-21)14-5-3-13(4-6-14)15-7-8-18(22)16(19)11-15/h2-12,17,22H,1H2/t17-/m1/s1

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InChIKey

InChI 1.03BOCKNSHTLMSFKF-QGZVFWFLSA-N

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PDB entries

Showing all 1 items

PDB-6te7:
The structure of CYP121 in complex with inhibitor S2

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