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- ChemComp-LOZ: 5-[[(1S,2R)-2-(4-azanylbutanoylamino)-2,3-dihydro-1H-inden-1-yl]m... -

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Basic information

EntryDatabase: PDB chemical components / ID: LOZ
NameName: 5-[[(1S,2R)-2-(4-azanylbutanoylamino)-2,3-dihydro-1H-inden-1-yl]methyl]-1,3-benzodioxole-4-carboxylic acid

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Chemical information

Composition
Formula: C22H24N2O5 / Number of atoms: 53 / Formula weight: 396.436 / Formal charge: 0
Others

4cgh

Type: non-polymer / PDB classification: HETAIN / Three letter code: LOZ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4CGH
History
Create componentNov 25, 2013
Initial releaseDec 4, 2013
Modify descriptorSep 5, 2014
External linksUniChem / ChemSpider / PubChem / 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

ACDLabs 12.01O=C(NC2Cc1ccccc1C2Cc3ccc4OCOc4c3C(=O)O)CCCN
CACTVS 3.385NCCCC(=O)N[CH]1Cc2ccccc2[CH]1Cc3ccc4OCOc4c3C(O)=O
OpenEye OEToolkits 1.9.2c1ccc2c(c1)CC(C2Cc3ccc4c(c3C(=O)O)OCO4)NC(=O)CCCN

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SMILES CANONICAL

CACTVS 3.385NCCCC(=O)N[C@@H]1Cc2ccccc2[C@@H]1Cc3ccc4OCOc4c3C(O)=O
OpenEye OEToolkits 1.9.2c1ccc2c(c1)C[C@H]([C@H]2Cc3ccc4c(c3C(=O)O)OCO4)NC(=O)CCCN

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InChI

InChI 1.03InChI=1S/C22H24N2O5/c23-9-3-6-19(25)24-17-11-13-4-1-2-5-15(13)16(17)10-14-7-8-18-21(29-12-28-18)20(14)22(26)27/h1-2,4-5,7-8,16-17H,3,6,9-12,23H2,(H,24,25)(H,26,27)/t16-,17+/m0/s1

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InChIKey

InChI 1.03JAXONHRCCIOGKL-DLBZAZTESA-N

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SYSTEMATIC NAME

ACDLabs 12.015-({(1S,2R)-2-[(4-aminobutanoyl)amino]-2,3-dihydro-1H-inden-1-yl}methyl)-1,3-benzodioxole-4-carboxylic acid
OpenEye OEToolkits 1.9.25-[[(1S,2R)-2-(4-azanylbutanoylamino)-2,3-dihydro-1H-inden-1-yl]methyl]-1,3-benzodioxole-4-carboxylic acid

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PDB entries

Showing all 1 items

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

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