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- ChemComp-2SS: (2S)-6-[[[2-(cyclobutylmethylcarbamoyl)phenyl]methyl-prop-2-enyl-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 2SS
NameName: (2S)-6-[[[2-(cyclobutylmethylcarbamoyl)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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Chemical information

Composition
Formula: C29H34N2O7 / Number of atoms: 72 / Formula weight: 522.589 / Formal charge: 0
Others

4cec

Type: non-polymer / PDB classification: HETAIN / Three letter code: 2SS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4CEC
History
Create componentNov 11, 2013
Initial releaseNov 20, 2013
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(NCC1CCC1)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)NCC4CCC4)c2C(O)=O
OpenEye OEToolkits 1.9.2C=CCN(Cc1ccccc1C(=O)NCC2CCC2)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)NCC4CCC4)c2C(O)=O
OpenEye OEToolkits 1.9.2C=CCN(Cc1ccccc1C(=O)NCC2CCC2)Cc3ccc4c(c3C(=O)O)OC[C@@H](O4)CCC(=O)O

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InChI

InChI 1.03InChI=1S/C29H34N2O7/c1-2-14-31(16-20-8-3-4-9-23(20)28(34)30-15-19-6-5-7-19)17-21-10-12-24-27(26(21)29(35)36)37-18-22(38-24)11-13-25(32)33/h2-4,8-10,12,19,22H,1,5-7,11,13-18H2,(H,30,34)(H,32,33)(H,35,36)/t22-/m0/s1

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InChIKey

InChI 1.03RSUHSHHLBHNUAK-QFIPXVFZSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S)-2-(2-carboxyethyl)-6-{[{2-[(cyclobutylmethyl)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-(cyclobutylmethylcarbamoyl)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 1 items

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

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