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- ChemComp-VJ6: valerjesomycin -

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Basic information

EntryDatabase: PDB chemical components / ID: VJ6
NameName: valerjesomycin
Synonyms: (4E,8S,9S,10E,12S,13R,14S)-13,14,20-trimethoxy-4,10,12-trimethyl-3-oxo-16-oxa-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaene-8,9-diyl dicarbamate

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Chemical information

Composition
Formula: C28H41N3O9 / Number of atoms: 81 / Formula weight: 563.64 / Formal charge: 0
Others

4jql

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: VJ6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4JQL
History
Create componentMar 22, 2013
Initial releaseApr 10, 2013
Modify synonymsMar 13, 2021
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=C2Nc1cc(cc(OC)c1)COCC(OC)C(OC)C(C=C(C(OC(=O)N)C(OC(=O)N)CCC=C2C)C)C
CACTVS 3.370CO[CH]1COCc2cc(NC(=O)C(=CCC[CH](OC(N)=O)[CH](OC(N)=O)C(=C[CH](C)[CH]1OC)C)C)cc(OC)c2
OpenEye OEToolkits 1.7.6CC1C=C(C(C(CCC=C(C(=O)Nc2cc(cc(c2)OC)COCC(C1OC)OC)C)OC(=O)N)OC(=O)N)C

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SMILES CANONICAL

CACTVS 3.370CO[C@H]1COCc2cc(NC(=O)\C(=C\CC[C@H](OC(N)=O)[C@@H](OC(N)=O)\C(=C\[C@H](C)[C@H]1OC)C)C)cc(OC)c2
OpenEye OEToolkits 1.7.6C[C@H]1/C=C(/[C@@H]([C@H](CC/C=C(/C(=O)Nc2cc(cc(c2)OC)COC[C@@H]([C@@H]1OC)OC)\C)OC(=O)N)OC(=O)N)\C

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InChI

InChI 1.03InChI=1S/C28H41N3O9/c1-16-8-7-9-22(39-27(29)33)25(40-28(30)34)18(3)10-17(2)24(37-6)23(36-5)15-38-14-19-11-20(31-26(16)32)13-21(12-19)35-4/h8,10-13,17,22-25H,7,9,14-15H2,1-6H3,(H2,29,33)(H2,30,34)(H,31,32)/b16-8+,18-10+/t17-,22-,23-,24+,25-/m0/s1

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InChIKey

InChI 1.03JUJODNDJFVYZOZ-HJVOAZHASA-N

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SYSTEMATIC NAME

ACDLabs 12.01(4E,8S,9S,10E,12S,13R,14S)-13,14,20-trimethoxy-4,10,12-trimethyl-3-oxo-16-oxa-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaene-8,9-diyl dicarbamate
OpenEye OEToolkits 1.7.6[(5S,6R,7S,8E,10S,11S,14E)-10-aminocarbonyloxy-5,6,20-trimethoxy-7,9,15-trimethyl-16-oxidanylidene-3-oxa-17-azabicyclo[16.3.1]docosa-1(21),8,14,18(22),19-pentaen-11-yl] carbamate

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PDB entries

Showing all 1 items

PDB-4jql:
Synthesis of Benzoquinone-Ansamycin-Inspired Macrocyclic Lactams from Shikimic Acid

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