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- ChemComp-S3G: 5-[(2S)-4-methyl-2-[(pyridin-4-ylcarbonylamino)methyl]pentyl]-1,3... -

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Basic information

EntryDatabase: PDB chemical components / ID: S3G
NameName: 5-[(2S)-4-methyl-2-[(pyridin-4-ylcarbonylamino)methyl]pentyl]-1,3-benzodioxole-4-carboxylic acid

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Chemical information

Composition
Formula: C21H24N2O5 / Number of atoms: 52 / Formula weight: 384.426 / Formal charge: 0
Others

4cj4

Type: non-polymer / PDB classification: HETAIN / Three letter code: S3G / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4CJ4
History
Create componentDec 19, 2013
Initial releaseJan 8, 2014
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(O)c1c(ccc2OCOc12)CC(CC(C)C)CNC(=O)c3ccncc3
CACTVS 3.385CC(C)C[CH](CNC(=O)c1ccncc1)Cc2ccc3OCOc3c2C(O)=O
OpenEye OEToolkits 1.9.2CC(C)CC(Cc1ccc2c(c1C(=O)O)OCO2)CNC(=O)c3ccncc3

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SMILES CANONICAL

CACTVS 3.385CC(C)C[C@H](CNC(=O)c1ccncc1)Cc2ccc3OCOc3c2C(O)=O
OpenEye OEToolkits 1.9.2CC(C)C[C@@H](Cc1ccc2c(c1C(=O)O)OCO2)CNC(=O)c3ccncc3

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InChI

InChI 1.03InChI=1S/C21H24N2O5/c1-13(2)9-14(11-23-20(24)15-5-7-22-8-6-15)10-16-3-4-17-19(28-12-27-17)18(16)21(25)26/h3-8,13-14H,9-12H2,1-2H3,(H,23,24)(H,25,26)/t14-/m0/s1

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InChIKey

InChI 1.03MNUFCQCGIBAEIV-AWEZNQCLSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-[(2S)-4-methyl-2-{[(pyridin-4-ylcarbonyl)amino]methyl}pentyl]-1,3-benzodioxole-4-carboxylic acid
OpenEye OEToolkits 1.9.25-[(2S)-4-methyl-2-[(pyridin-4-ylcarbonylamino)methyl]pentyl]-1,3-benzodioxole-4-carboxylic acid

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PDB entries

Showing all 1 items

PDB-4cj4:
Interrogating HIV integrase for compounds that bind- a SAMPL challenge

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