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- ChemComp-BDL: N-(biphenyl-4-ylsulfonyl)-D-leucine -

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Basic information

EntryDatabase: PDB chemical components / ID: BDL
NameName: N-(biphenyl-4-ylsulfonyl)-D-leucine
Synonyms: (R)-2-(biphenyl-4-ylsulfonamido)-4-methylpentanoic acid

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Chemical information

Composition
Formula: C18H21NO4S / Number of atoms: 45 / Formula weight: 347.429 / Formal charge: 0
Others

3ehx

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BDL / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3EHX
History
Create componentSep 18, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / DrugBank / 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

ACDLabs 10.04O=C(O)C(NS(=O)(=O)c2ccc(c1ccccc1)cc2)CC(C)C
CACTVS 3.341CC(C)C[CH](N[S](=O)(=O)c1ccc(cc1)c2ccccc2)C(O)=O
OpenEye OEToolkits 1.5.0CC(C)CC(C(=O)O)NS(=O)(=O)c1ccc(cc1)c2ccccc2

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SMILES CANONICAL

CACTVS 3.341CC(C)C[C@@H](N[S](=O)(=O)c1ccc(cc1)c2ccccc2)C(O)=O
OpenEye OEToolkits 1.5.0CC(C)C[C@H](C(=O)O)NS(=O)(=O)c1ccc(cc1)c2ccccc2

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InChI

InChI 1.03InChI=1S/C18H21NO4S/c1-13(2)12-17(18(20)21)19-24(22,23)16-10-8-15(9-11-16)14-6-4-3-5-7-14/h3-11,13,17,19H,12H2,1-2H3,(H,20,21)/t17-/m1/s1

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InChIKey

InChI 1.03FBSVJQQVDISETN-QGZVFWFLSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-(biphenyl-4-ylsulfonyl)-D-leucine
OpenEye OEToolkits 1.5.0(2R)-4-methyl-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid

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PDB entries

Showing all 1 items

PDB-3ehx:
Crystal structure of the catalytic domain of human MMP12 complexed with the inhibitor (R)-2-(biphenyl-4-ylsulfonamido)-4-methylpentanoic acid

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