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- ChemComp-LOJ: (3S)-5-(cyclobutylmethyl)-3-(2,4-dichlorophenyl)-2,3,4,5-tetrahyd... -

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Basic information

EntryDatabase: PDB chemical components / ID: LOJ
NameName: (3S)-5-(cyclobutylmethyl)-3-(2,4-dichlorophenyl)-2,3,4,5-tetrahydro-1,5-benzoxazepine-7-carboxylic acid

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Chemical information

Composition
Formula: C21H21Cl2NO3 / Number of atoms: 48 / Formula weight: 406.302 / Formal charge: 0
Others

6o6g

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: LOJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6O6G
History
Create componentMar 7, 2019
Initial releaseMay 15, 2019
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

ACDLabs 12.01c4c(c(C1COc3ccc(cc3N(C1)CC2CCC2)C(O)=O)ccc4Cl)Cl
CACTVS 3.385OC(=O)c1ccc2OC[CH](CN(CC3CCC3)c2c1)c4ccc(Cl)cc4Cl
OpenEye OEToolkits 2.0.7c1cc2c(cc1C(=O)O)N(CC(CO2)c3ccc(cc3Cl)Cl)CC4CCC4

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SMILES CANONICAL

CACTVS 3.385OC(=O)c1ccc2OC[C@H](CN(CC3CCC3)c2c1)c4ccc(Cl)cc4Cl
OpenEye OEToolkits 2.0.7c1cc2c(cc1C(=O)O)N(C[C@@H](CO2)c3ccc(cc3Cl)Cl)CC4CCC4

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InChI

InChI 1.03InChI=1S/C21H21Cl2NO3/c22-16-5-6-17(18(23)9-16)15-11-24(10-13-2-1-3-13)19-8-14(21(25)26)4-7-20(19)27-12-15/h4-9,13,15H,1-3,10-12H2,(H,25,26)/t15-/m0/s1

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InChIKey

InChI 1.03FLTAOBQLOVJBJL-HNNXBMFYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3S)-5-(cyclobutylmethyl)-3-(2,4-dichlorophenyl)-2,3,4,5-tetrahydro-1,5-benzoxazepine-7-carboxylic acid
OpenEye OEToolkits 2.0.7(3~{S})-5-(cyclobutylmethyl)-3-(2,4-dichlorophenyl)-3,4-dihydro-2~{H}-1,5-benzoxazepine-7-carboxylic acid

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PDB entries

Showing all 1 items

PDB-6o6g:
Co-crystal structure of Mcl1 with inhibitor

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