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- ChemComp-4AJ: 2,6-dichloro-4-[5-(3-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]phenol -

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Basic information

EntryDatabase: PDB chemical components / ID: 4AJ
NameName: 2,6-dichloro-4-[5-(3-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]phenol

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Chemical information

Composition
Formula: C14H8Cl2N2O3 / Number of atoms: 29 / Formula weight: 323.131 / Formal charge: 0
Others

4ycf
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4AJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4YCF
History
Create componentFeb 20, 2015
Initial releaseJul 15, 2015
External linksUniChem / ChemSpider / PubChem / 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 12.01Clc3c(O)c(Cl)cc(c1nnc(o1)c2cccc(O)c2)c3
CACTVS 3.385Oc1cccc(c1)c2oc(nn2)c3cc(Cl)c(O)c(Cl)c3
OpenEye OEToolkits 1.9.2c1cc(cc(c1)O)c2nnc(o2)c3cc(c(c(c3)Cl)O)Cl

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SMILES CANONICAL

CACTVS 3.385Oc1cccc(c1)c2oc(nn2)c3cc(Cl)c(O)c(Cl)c3
OpenEye OEToolkits 1.9.2c1cc(cc(c1)O)c2nnc(o2)c3cc(c(c(c3)Cl)O)Cl

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InChI

InChI 1.03InChI=1S/C14H8Cl2N2O3/c15-10-5-8(6-11(16)12(10)20)14-18-17-13(21-14)7-2-1-3-9(19)4-7/h1-6,19-20H

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InChIKey

InChI 1.03XNFPUJQYKUISED-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012,6-dichloro-4-[5-(3-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]phenol
OpenEye OEToolkits 1.9.22,6-bis(chloranyl)-4-[5-(3-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]phenol

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PDB entries

Showing all 1 items

PDB-4ydm:
High resolution crystal structure of human transthyretin bound to ligand and conjugates of 3-(5-(3,5-dichloro-4-hydroxyphenyl)-1,3,4-oxadiazol-2-yl)phenyl fluorosulfate

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