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- ChemComp-VIR: VIRGINIAMYCIN M1 -

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Basic information

EntryDatabase: PDB chemical components / ID: VIR
NameName: virginiamycin M1

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Chemical information

Composition
Formula: C28H35N3O7 / Number of atoms: 73 / Formula weight: 525.593 / Formal charge: 0
Others

1khr

Type: NON-POLYMER / PDB classification: HETAD / Three letter code: VIR / Model coordinates PDB-ID: 1KHR
History
Create componentDec 4, 2001
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=C2N1C(=CCC1)C(=O)OC(C(C=CC(=O)NCC=CC(=CC(O)CC(=O)Cc3nc2co3)C)C)C(C)C
CACTVS 3.341CC(C)[CH]1OC(=O)C2=CCCN2C(=O)c3coc(CC(=O)C[CH](O)C=C(C)C=CCNC(=O)C=C[CH]1C)n3
OpenEye OEToolkits 1.5.0CC1C=CC(=O)NCC=CC(=CC(CC(=O)Cc2nc(co2)C(=O)N3CCC=C3C(=O)OC1C(C)C)O)C

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SMILES CANONICAL

CACTVS 3.341CC(C)[C@H]1OC(=O)C2=CCCN2C(=O)c3coc(CC(=O)C[C@H](O)\C=C(C)\C=C\CNC(=O)\C=C\[C@H]1C)n3
OpenEye OEToolkits 1.5.0C[C@@H]1\C=C\C(=O)NC\C=C\C(=C\[C@H](CC(=O)Cc2nc(co2)C(=O)N3CCC=C3C(=O)O[C@@H]1C(C)C)O)\C

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InChI

InChI 1.03InChI=1S/C28H35N3O7/c1-17(2)26-19(4)9-10-24(34)29-11-5-7-18(3)13-20(32)14-21(33)15-25-30-22(16-37-25)27(35)31-12-6-8-23(31)28(36)38-26/h5,7-10,13,16-17,19-20,26,32H,6,11-12,14-15H2,1-4H3,(H,29,34)/b7-5+,10-9+,18-13+/t19-,20-,26-/m1/s1

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InChIKey

InChI 1.03DAIKHDNSXMZDCU-FQTGFAPKSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(3R,4R,5E,10E,12E,14S)-14-hydroxy-4,12-dimethyl-3-(1-methylethyl)-8,9,14,15,24,25-hexahydro-1H,3H,22H-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosine-1,7,16,22(4H,17H)-tetrone

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PDB entries

Showing all 6 items

PDB-1khr:
Crystal Structure of Vat(D) in Complex with Virginiamycin and Coenzyme A

PDB-1n8r:
Structure of large ribosomal subunit in complex with virginiamycin M

PDB-1yit:
Crystal Structure Of Virginiamycin M and S Bound To The 50S Ribosomal Subunit Of Haloarcula Marismortui

PDB-4hus:
Crystal structure of streptogramin group A antibiotic acetyltransferase VatA from Staphylococcus aureus in complex with virginiamycin M1

PDB-4u25:
Crystal structure of the E. coli ribosome bound to virginiamycin M1.

PDB-8e3o:
E. coli 50S ribosome bound to solithromycin and VM1

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