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- ChemComp-OM3: (R)-(4-CARBOXY-1,3-BENZODIOXOL-5-YL)METHYL-[[2-(CYCLOHEXYLMETHYLC... -

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Basic information

EntryDatabase: PDB chemical components / ID: OM3
NameName: (R)-(4-carboxy-1,3-benzodioxol-5-yl)methyl-[[2-(cyclohexylmethylcarbamoyl)phenyl]methyl]-methyl-azanium

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Chemical information

Composition
Formula: C25H31N2O5 / Number of atoms: 63 / Formula weight: 439.524 / Formal charge: 1
Others

3zsy

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: OM3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3ZSY
History
Create componentJul 1, 2011
Other modificationJul 1, 2011
Modify descriptorSep 23, 2023
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 3.385C[NH+](Cc1ccccc1C(=O)NCC2CCCCC2)Cc3ccc4OCOc4c3C(O)=O
OpenEye OEToolkits 2.0.7C[NH+](Cc1ccccc1C(=O)NCC2CCCCC2)Cc3ccc4c(c3C(=O)O)OCO4

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SMILES CANONICAL

CACTVS 3.385C[NH+](Cc1ccccc1C(=O)NCC2CCCCC2)Cc3ccc4OCOc4c3C(O)=O
OpenEye OEToolkits 2.0.7C[NH+](Cc1ccccc1C(=O)NCC2CCCCC2)Cc3ccc4c(c3C(=O)O)OCO4

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InChI

InChI 1.06InChI=1S/C25H30N2O5/c1-27(15-19-11-12-21-23(32-16-31-21)22(19)25(29)30)14-18-9-5-6-10-20(18)24(28)26-13-17-7-3-2-4-8-17/h5-6,9-12,17H,2-4,7-8,13-16H2,1H3,(H,26,28)(H,29,30)/p+1

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InChIKey

InChI 1.06STKSSLWZOAVRQS-UHFFFAOYSA-O

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PDB entries

Showing all 2 items

PDB-3zsy:
Small molecule inhibitors of the LEDGF site of HIV type 1 integrase identified by fragment screening and structure based drug design

PDB-4cfb:
Interrogating HIV integrase for compounds that bind- a SAMPL challenge

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