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- ChemComp-LMV: (2~{S})-4-(cyclobutylmethyl)-2-(2,4-dichlorophenyl)-~{N}-(2-methy... -

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Basic information

EntryDatabase: PDB chemical components / ID: LMV
NameName: (2~{S})-4-(cyclobutylmethyl)-2-(2,4-dichlorophenyl)-~{N}-(2-methylpropylsulfonyl)-2,3-dihydro-1,4-benzoxazine-6-carboxamide

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Chemical information

Composition
Formula: C24H28Cl2N2O4S / Number of atoms: 61 / Formula weight: 511.461 / Formal charge: 0
Others

6o4u

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: LMV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6O4U
History
Create componentMar 4, 2019
Initial releaseMar 4, 2020
External linksUniChem / ChemSpider / PubChem / 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 3.385CC(C)C[S](=O)(=O)NC(=O)c1ccc2O[CH](CN(CC3CCC3)c2c1)c4ccc(Cl)cc4Cl
OpenEye OEToolkits 2.0.7CC(C)CS(=O)(=O)NC(=O)c1ccc2c(c1)N(CC(O2)c3ccc(cc3Cl)Cl)CC4CCC4

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SMILES CANONICAL

CACTVS 3.385CC(C)C[S](=O)(=O)NC(=O)c1ccc2O[C@H](CN(CC3CCC3)c2c1)c4ccc(Cl)cc4Cl
OpenEye OEToolkits 2.0.7CC(C)CS(=O)(=O)NC(=O)c1ccc2c(c1)N(C[C@@H](O2)c3ccc(cc3Cl)Cl)CC4CCC4

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InChI

InChI 1.03InChI=1S/C24H28Cl2N2O4S/c1-15(2)14-33(30,31)27-24(29)17-6-9-22-21(10-17)28(12-16-4-3-5-16)13-23(32-22)19-8-7-18(25)11-20(19)26/h6-11,15-16,23H,3-5,12-14H2,1-2H3,(H,27,29)/t23-/m1/s1

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InChIKey

InChI 1.03UHSJMFUMFQAOOO-HSZRJFAPSA-N

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PDB entries

Showing all 1 items

PDB-6o4u:
Co-crystal structure of Mcl1 with inhibitor

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