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- ChemComp-6ZO: (3,5-dichlorophenyl)methyl 4-[3-oxo-3-(2-oxo-2,3-dihydro-1,3-benz... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6ZO
NameName: (3,5-dichlorophenyl)methyl 4-[3-oxo-3-(2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate

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Chemical information

Composition
Formula: C22H21Cl2N3O5 / Number of atoms: 53 / Formula weight: 478.325 / Formal charge: 0
Others

5l0k

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6ZO / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5L0K
History
Create componentAug 1, 2016
Initial releaseAug 10, 2016
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / ChemicalBook / CompTox / GtoPharmacology / HMDB / Nikkaji / 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(c1cc(cc(c1)Cl)Cl)OC(N4CCN(CCC(c3cc2OC(=O)Nc2cc3)=O)CC4)=O
CACTVS 3.385Clc1cc(Cl)cc(COC(=O)N2CCN(CC2)CCC(=O)c3ccc4NC(=O)Oc4c3)c1
OpenEye OEToolkits 2.0.5c1cc2c(cc1C(=O)CCN3CCN(CC3)C(=O)OCc4cc(cc(c4)Cl)Cl)OC(=O)N2

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SMILES CANONICAL

CACTVS 3.385Clc1cc(Cl)cc(COC(=O)N2CCN(CC2)CCC(=O)c3ccc4NC(=O)Oc4c3)c1
OpenEye OEToolkits 2.0.5c1cc2c(cc1C(=O)CCN3CCN(CC3)C(=O)OCc4cc(cc(c4)Cl)Cl)OC(=O)N2

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InChI

InChI 1.03InChI=1S/C22H21Cl2N3O5/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/h1-2,9-12H,3-8,13H2,(H,25,29)

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InChIKey

InChI 1.03JMSUDQYHPSNBSN-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3,5-dichlorophenyl)methyl 4-[3-oxo-3-(2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate
OpenEye OEToolkits 2.0.5[3,5-bis(chloranyl)phenyl]methyl 4-[3-oxidanylidene-3-(2-oxidanylidene-3~{H}-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate

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PDB entries

Showing all 3 items

PDB-5l0k:
Crystal Structure of Autotaxin and Compound PF-8380

PDB-5olb:
crystal structure of autotaxin in complex with PF-8380

PDB-5s9l:
AUTOTAXIN, 4-[3-Oxo-3-(2-oxo-2,3-dihydro-benzooxazol-6-yl)-propyl]-piperazine-1-carboxylic acid 3,5-dichloro-benzyl ester, 1.90A, P212121, Rfree=19.1%

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