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- ChemComp-0YW: 2-{[3-(decyloxy)benzoyl]amino}-5-nitrobenzoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: 0YW
NameName: 2-{[3-(decyloxy)benzoyl]amino}-5-nitrobenzoic acid

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Chemical information

Composition
Formula: C24H30N2O6 / Number of atoms: 62 / Formula weight: 442.505 / Formal charge: 0
Others

4h2o

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 0YW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4H2O
History
Create componentSep 18, 2012
Initial releaseDec 14, 2012
External linksUniChem / ChemSpider / Brenda / PubChem / SureChEMBL / 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 12.01[O-][N+](=O)c1ccc(c(C(=O)O)c1)NC(=O)c2cc(OCCCCCCCCCC)ccc2
CACTVS 3.370CCCCCCCCCCOc1cccc(c1)C(=O)Nc2ccc(cc2C(O)=O)[N+]([O-])=O
OpenEye OEToolkits 1.7.6CCCCCCCCCCOc1cccc(c1)C(=O)Nc2ccc(cc2C(=O)O)[N+](=O)[O-]

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SMILES CANONICAL

CACTVS 3.370CCCCCCCCCCOc1cccc(c1)C(=O)Nc2ccc(cc2C(O)=O)[N+]([O-])=O
OpenEye OEToolkits 1.7.6CCCCCCCCCCOc1cccc(c1)C(=O)Nc2ccc(cc2C(=O)O)[N+](=O)[O-]

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InChI

InChI 1.03InChI=1S/C24H30N2O6/c1-2-3-4-5-6-7-8-9-15-32-20-12-10-11-18(16-20)23(27)25-22-14-13-19(26(30)31)17-21(22)24(28)29/h10-14,16-17H,2-9,15H2,1H3,(H,25,27)(H,28,29)

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InChIKey

InChI 1.03PZXIQAYPKSOMHD-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-{[3-(decyloxy)benzoyl]amino}-5-nitrobenzoic acid
OpenEye OEToolkits 1.7.62-[(3-decoxyphenyl)carbonylamino]-5-nitro-benzoic acid

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PDB entries

Showing all 1 items

PDB-4h2o:
Structure of E. coli undecaprenyl diphosphate synthase in complex with BPH-1248

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