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- ChemComp-561: 6-HYDROXY-3-{(4R)-1-[4-(1-NAPHTHYLAMINO)-4-OXOBUTYL]-1,2,3-TRIAZO... -

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Basic information

EntryDatabase: PDB chemical components / ID: 561
NameName: 6-hydroxy-3-{(4R)-1-[4-(1-naphthylamino)-4-oxobutyl]-1,2,3-triazolidin-4-yl}-1-benzofuran-5-carboxylic acid

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Chemical information

Composition
Formula: C25H24N4O5 / Number of atoms: 58 / Formula weight: 460.482 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: 561 / Ideal coordinates details: Corina V3.40
History
Create componentJun 21, 2007
Modify descriptorJun 4, 2011
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 10.04O=C(Nc2c1ccccc1ccc2)CCCN5NNC(c3c4cc(c(O)cc4oc3)C(=O)O)C5
CACTVS 3.341OC(=O)c1cc2c(occ2[CH]3CN(CCCC(=O)Nc4cccc5ccccc45)NN3)cc1O
OpenEye OEToolkits 1.5.0c1ccc2c(c1)cccc2NC(=O)CCCN3CC(NN3)c4coc5c4cc(c(c5)O)C(=O)O

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SMILES CANONICAL

CACTVS 3.341OC(=O)c1cc2c(occ2[C@@H]3CN(CCCC(=O)Nc4cccc5ccccc45)NN3)cc1O
OpenEye OEToolkits 1.5.0c1ccc2c(c1)cccc2NC(=O)CCC[N@]3C[C@H](NN3)c4coc5c4cc(c(c5)O)C(=O)O

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InChI

InChI 1.03InChI=1S/C25H24N4O5/c30-22-12-23-17(11-18(22)25(32)33)19(14-34-23)21-13-29(28-27-21)10-4-9-24(31)26-20-8-3-6-15-5-1-2-7-16(15)20/h1-3,5-8,11-12,14,21,27-28,30H,4,9-10,13H2,(H,26,31)(H,32,33)/t21-/m0/s1

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InChIKey

InChI 1.03KWXBSQWOCREJEL-NRFANRHFSA-N

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SYSTEMATIC NAME

ACDLabs 10.046-hydroxy-3-{(4R)-1-[4-(naphthalen-1-ylamino)-4-oxobutyl]-1,2,3-triazolidin-4-yl}-1-benzofuran-5-carboxylic acid
OpenEye OEToolkits 1.5.06-hydroxy-3-[(1S,4R)-1-[4-(naphthalen-1-ylamino)-4-oxo-butyl]-1,2,3-triazolidin-4-yl]-1-benzofuran-5-carboxylic acid

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PDB-2qct:
Structure of Lyp with inhibitor I-C11

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