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- ChemComp-LA3: (2R)-2-[4-(1,3-benzodioxol-5-yl)benzyl]-N~4~-hydroxy-N~1~-[(1S,2R... -

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Basic information

EntryDatabase: PDB chemical components / ID: LA3
NameName: (2R)-2-[4-(1,3-benzodioxol-5-yl)benzyl]-N~4~-hydroxy-N~1~-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]butanediamide
Synonyms: (R)-2-(4-(benzo[d][1,3]dioxol-5-yl)benzyl)-N4-hydroxy-N1-((1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl) succinamide

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Chemical information

Composition
Formula: C27H26N2O6 / Number of atoms: 61 / Formula weight: 474.505 / Formal charge: 0
Others

3ljz

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: LA3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3LJZ
History
Create componentJan 28, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / Nikkaji / PubChem / PubChem_TPharma / 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

CACTVS 3.352ONC(=O)C[CH](Cc1ccc(cc1)c2ccc3OCOc3c2)C(=O)N[CH]4[CH](O)Cc5ccccc45
OpenEye OEToolkits 1.7.0c1ccc2c(c1)CC(C2NC(=O)C(Cc3ccc(cc3)c4ccc5c(c4)OCO5)CC(=O)NO)O

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SMILES CANONICAL

CACTVS 3.352ONC(=O)C[C@@H](Cc1ccc(cc1)c2ccc3OCOc3c2)C(=O)N[C@@H]4[C@H](O)Cc5ccccc45
OpenEye OEToolkits 1.7.0c1ccc2c(c1)C[C@H]([C@H]2NC(=O)[C@H](Cc3ccc(cc3)c4ccc5c(c4)OCO5)CC(=O)NO)O

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InChI

InChI 1.03InChI=1S/C27H26N2O6/c30-22-12-19-3-1-2-4-21(19)26(22)28-27(32)20(14-25(31)29-33)11-16-5-7-17(8-6-16)18-9-10-23-24(13-18)35-15-34-23/h1-10,13,20,22,26,30,33H,11-12,14-15H2,(H,28,32)(H,29,31)/t20-,22-,26+/m1/s1

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InChIKey

InChI 1.03MJTVUROZTDIMFT-MZEQIWSPSA-N

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PDB entries

Showing all 2 items

PDB-3ljt:
Crystal Structure of the Catalytic Domain of ADAMTS-5 in Complex with an Amino-2-indanol compound

PDB-3ljz:
Crystal Structure of Human MMP-13 complexed with an Amino-2-indanol compound

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