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- ChemComp-7CR: [3,5-bis(chloranyl)phenyl]methyl 4-[(3~{R})-3-oxidanyl-3-(2-oxida... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7CR
NameName: [3,5-bis(chloranyl)phenyl]methyl 4-[(3~{R})-3-oxidanyl-3-(2-oxidanylidene-3~{H}-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate

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Chemical information

Composition
Formula: C22H23Cl2N3O5 / Number of atoms: 55 / Formula weight: 480.341 / Formal charge: 0
Others

5m0e

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 7CR / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5M0E
History
Create componentOct 5, 2016
Initial releaseAug 16, 2017
External linksUniChem / ChemSpider / 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 3.385O[CH](CCN1CCN(CC1)C(=O)OCc2cc(Cl)cc(Cl)c2)c3ccc4NC(=O)Oc4c3
OpenEye OEToolkits 2.0.6c1cc2c(cc1C(CCN3CCN(CC3)C(=O)OCc4cc(cc(c4)Cl)Cl)O)OC(=O)N2

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SMILES CANONICAL

CACTVS 3.385O[C@H](CCN1CCN(CC1)C(=O)OCc2cc(Cl)cc(Cl)c2)c3ccc4NC(=O)Oc4c3
OpenEye OEToolkits 2.0.6c1cc2c(cc1[C@@H](CCN3CCN(CC3)C(=O)OCc4cc(cc(c4)Cl)Cl)O)OC(=O)N2

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InChI

InChI 1.03InChI=1S/C22H23Cl2N3O5/c23-16-9-14(10-17(24)12-16)13-31-22(30)27-7-5-26(6-8-27)4-3-19(28)15-1-2-18-20(11-15)32-21(29)25-18/h1-2,9-12,19,28H,3-8,13H2,(H,25,29)/t19-/m1/s1

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InChIKey

InChI 1.03JESONUJDGUUYLO-LJQANCHMSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6[3,5-bis(chloranyl)phenyl]methyl 4-[(3~{R})-3-oxidanyl-3-(2-oxidanylidene-3~{H}-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate

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PDB entries

Showing all 1 items

PDB-5m0e:
Structure-based evolution of a hybrid steroid series of Autotaxin inhibitors

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