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- ChemComp-O3N: (2S)-2-(2-carboxyethyl)-6-{[{2-[(cyclohexylmethyl)carbamoyl]benzy... -

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Basic information

EntryDatabase: PDB chemical components / ID: O3N
NameName: (2S)-2-(2-carboxyethyl)-6-{[{2-[(cyclohexylmethyl)carbamoyl]benzyl}(prop-2-en-1-yl)amino]methyl}-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid

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Chemical information

Composition
Formula: C31H38N2O7 / Number of atoms: 78 / Formula weight: 550.643 / Formal charge: 0
Others

3zsr

Type: non-polymer / PDB classification: HETAIN / Three letter code: O3N / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3ZSR
History
Create componentJun 30, 2011
Modify descriptorSep 5, 2014
External linksUniChem / ChemSpider / 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(NCC1CCCCC1)c2ccccc2CN(C/C=C)Cc4ccc3OC(COc3c4C(=O)O)CCC(=O)O
CACTVS 3.385OC(=O)CC[CH]1COc2c(O1)ccc(CN(CC=C)Cc3ccccc3C(=O)NCC4CCCCC4)c2C(O)=O
OpenEye OEToolkits 1.9.2C=CCN(Cc1ccccc1C(=O)NCC2CCCCC2)Cc3ccc4c(c3C(=O)O)OCC(O4)CCC(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)CC[C@H]1COc2c(O1)ccc(CN(CC=C)Cc3ccccc3C(=O)NCC4CCCCC4)c2C(O)=O
OpenEye OEToolkits 1.9.2C=CCN(Cc1ccccc1C(=O)NCC2CCCCC2)Cc3ccc4c(c3C(=O)O)OC[C@@H](O4)CCC(=O)O

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InChI

InChI 1.03InChI=1S/C31H38N2O7/c1-2-16-33(18-22-10-6-7-11-25(22)30(36)32-17-21-8-4-3-5-9-21)19-23-12-14-26-29(28(23)31(37)38)39-20-24(40-26)13-15-27(34)35/h2,6-7,10-12,14,21,24H,1,3-5,8-9,13,15-20H2,(H,32,36)(H,34,35)(H,37,38)/t24-/m0/s1

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InChIKey

InChI 1.03NZBPOEFEMNTREQ-DEOSSOPVSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S)-2-(2-carboxyethyl)-6-{[{2-[(cyclohexylmethyl)carbamoyl]benzyl}(prop-2-en-1-yl)amino]methyl}-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
OpenEye OEToolkits 1.9.2(2S)-6-[[[2-(cyclohexylmethylcarbamoyl)phenyl]methyl-prop-2-enyl-amino]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid

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PDB entries

Showing all 3 items

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

PDB-4ce9:
Interrogating HIV integrase for compounds that bind- a SAMPL challenge

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

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