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- ChemComp-1OM: 4-{bis[4-(dimethylamino)phenyl]methyl}phenol -

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Basic information

EntryDatabase: PDB chemical components / ID: 1OM
NameName: 4-{bis[4-(dimethylamino)phenyl]methyl}phenol

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Chemical information

Composition
Formula: C23H26N2O / Number of atoms: 52 / Formula weight: 346.465 / Formal charge: 0
Others

4k3h

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1OM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4K3H
History
Create componentApr 11, 2013
Initial releaseOct 9, 2013
External linksUniChem / ChemSpider / ChEBI / CompTox / 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

ACDLabs 12.01Oc1ccc(cc1)C(c2ccc(N(C)C)cc2)c3ccc(N(C)C)cc3
CACTVS 3.370CN(C)c1ccc(cc1)C(c2ccc(O)cc2)c3ccc(cc3)N(C)C
OpenEye OEToolkits 1.7.6CN(C)c1ccc(cc1)C(c2ccc(cc2)N(C)C)c3ccc(cc3)O

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SMILES CANONICAL

CACTVS 3.370CN(C)c1ccc(cc1)C(c2ccc(O)cc2)c3ccc(cc3)N(C)C
OpenEye OEToolkits 1.7.6CN(C)c1ccc(cc1)C(c2ccc(cc2)N(C)C)c3ccc(cc3)O

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InChI

InChI 1.03InChI=1S/C23H26N2O/c1-24(2)20-11-5-17(6-12-20)23(19-9-15-22(26)16-10-19)18-7-13-21(14-8-18)25(3)4/h5-16,23,26H,1-4H3

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InChIKey

InChI 1.03ZTXGOUSDKAXJJB-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-{bis[4-(dimethylamino)phenyl]methyl}phenol
OpenEye OEToolkits 1.7.64-[bis[4-(dimethylamino)phenyl]methyl]phenol

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PDB entries

Showing all 1 items

PDB-4k3h:
Immunoglobulin lambda variable domain L5(L89S) fluorogen activationg protein in complex with malachite green

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