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- ChemComp-ANJ: (2R,3S,6S,7R,8R)-3-{[3-(FORMYLAMINO)-2-HYDROXYBENZOYL]AMINO}-8-HE... -

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Basic information

EntryDatabase: PDB chemical components / ID: ANJ
NameName: (2R,3S,6S,7R,8R)-3-{[3-(formylamino)-2-hydroxybenzoyl]amino}-8-hexyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl (2S)-2-methylbutanoate

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Chemical information

Composition
Formula: C28H40N2O9 / Number of atoms: 79 / Formula weight: 548.625 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: ANJ
History
Create componentMar 2, 2006
Modify descriptorJun 4, 2011
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 10.04O=CNc1cccc(c1O)C(=O)NC2C(=O)OC(C(OC(=O)C(C)CC)C(C(=O)OC2C)CCCCCC)C
CACTVS 3.341CCCCCC[CH]1[CH](OC(=O)[CH](C)CC)[CH](C)OC(=O)[CH](NC(=O)c2cccc(NC=O)c2O)[CH](C)OC1=O
OpenEye OEToolkits 1.5.0CCCCCCC1C(C(OC(=O)C(C(OC1=O)C)NC(=O)c2cccc(c2O)NC=O)C)OC(=O)C(C)CC

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SMILES CANONICAL

CACTVS 3.341CCCCCC[C@@H]1[C@@H](OC(=O)[C@@H](C)CC)[C@H](C)OC(=O)[C@@H](NC(=O)c2cccc(NC=O)c2O)[C@@H](C)OC1=O
OpenEye OEToolkits 1.5.0CCCCCC[C@@H]1[C@H]([C@@H](OC(=O)[C@H]([C@H](OC1=O)C)NC(=O)c2cccc(c2O)NC=O)C)OC(=O)[C@@H](C)CC

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InChI

InChI 1.03InChI=1S/C28H40N2O9/c1-6-8-9-10-12-20-24(39-26(34)16(3)7-2)18(5)38-28(36)22(17(4)37-27(20)35)30-25(33)19-13-11-14-21(23(19)32)29-15-31/h11,13-18,20,22,24,32H,6-10,12H2,1-5H3,(H,29,31)(H,30,33)/t16-,17+,18-,20+,22-,24-/m0/s1

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InChIKey

InChI 1.03UPHOMQADKXDOFD-UKHQZXFMSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2R,3S,6S,7R,8R)-3-({[3-(formylamino)-2-hydroxyphenyl]carbonyl}amino)-8-hexyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl (2S)-2-methylbutanoate (non-preferred name)
OpenEye OEToolkits 1.5.0[(2R,3S,6S,7R,8R)-3-[(3-formamido-2-hydroxy-phenyl)carbonylamino]-8-hexyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] (2S)-2-methylbutanoate

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PDB entries

Showing all 3 items

PDB-2qjk:
Crystal Structure Analysis of mutant rhodobacter sphaeroides bc1 with stigmatellin and antimycin

PDB-2qjp:
Crystal structure of wild type rhodobacter sphaeroides with stigmatellin and antimycin inhibited

PDB-5kli:
Rhodobacter sphaeroides bc1 with stigmatellin and antimycin

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