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- ChemComp-LC2: N-[(1S,2R,3E,5E,7S,9E,11E,13S,15R,19R)-7,13-dihydroxy-1,4,10,19-t... -

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Basic information

EntryDatabase: PDB chemical components / ID: LC2
NameName: N-[(1S,2R,3E,5E,7S,9E,11E,13S,15R,19R)-7,13-dihydroxy-1,4,10,19-tetramethyl-17,18-dioxo-16-oxabicyclo[13.2.2]nonadeca-3,5,9,11-tetraen-2-yl]-2-oxopropanamide
Synonyms: Lankacidin C

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Chemical information

Composition
Formula: C25H33NO7 / Number of atoms: 66 / Formula weight: 459.532 / Formal charge: 0
Others

3jq4

Type: NON-POLYMER / PDB classification: HETAD / Three letter code: LC2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3JQ4
History
Create componentSep 9, 2009
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / ChEBI / ChEMBL / KEGG_Ligand / NMRShiftDB / Nikkaji / PubChem / PubChem_TPharma / 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 11.02O=C(C(=O)NC2C=C(C=CC(O)CC=C(C=CC(O)CC1OC(=O)C2(C(=O)C1C)C)C)C)C
CACTVS 3.352C[CH]1[CH]2C[CH](O)C=CC(=CC[CH](O)C=CC(=C[CH](NC(=O)C(C)=O)[C](C)(C(=O)O2)C1=O)C)C
OpenEye OEToolkits 1.7.0CC1C2CC(C=CC(=CCC(C=CC(=CC(C(C1=O)(C(=O)O2)C)NC(=O)C(=O)C)C)O)C)O

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SMILES CANONICAL

CACTVS 3.352C[C@@H]1[C@H]2C[C@H](O)/C=C/C(=C/C[C@H](O)/C=C/C(=C/[C@@H](NC(=O)C(C)=O)[C@](C)(C(=O)O2)C1=O)C)C
OpenEye OEToolkits 1.7.0C[C@@H]1[C@H]2C[C@@H](/C=C/C(=C/C[C@@H](/C=C/C(=C/[C@H]([C@@](C1=O)(C(=O)O2)C)NC(=O)C(=O)C)/C)O)/C)O

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InChI

InChI 1.03InChI=1S/C25H33NO7/c1-14-6-9-18(28)10-8-15(2)12-21(26-23(31)17(4)27)25(5)22(30)16(3)20(33-24(25)32)13-19(29)11-7-14/h6-8,10-12,16,18-21,28-29H,9,13H2,1-5H3,(H,26,31)/b10-8+,11-7+,14-6+,15-12+/t16-,18+,19-,20-,21-,25+/m1/s1

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InChIKey

InChI 1.03ATDILMLBOZKFGI-JUTMVFGESA-N

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SYSTEMATIC NAME

ACDLabs 11.02N-[(1S,2R,3E,5E,7S,9E,11E,13S,15R,19R)-7,13-dihydroxy-1,4,10,19-tetramethyl-17,18-dioxo-16-oxabicyclo[13.2.2]nonadeca-3,5,9,11-tetraen-2-yl]-2-oxopropanamide
OpenEye OEToolkits 1.6.1N-[(1R,3S,4E,6E,9S,10E,12E,14R,15S,17R)-3,9-dihydroxy-6,12,15,17-tetramethyl-16,19-dioxo-18-oxabicyclo[13.2.2]nonadeca-4,6,10,12-tetraen-14-yl]-2-oxo-propanamide

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PDB entries

Showing all 2 items

PDB-3jq4:
The structure of the complex of the large ribosomal subunit from D. Radiodurans with the antibiotic lankacidin

PDB-3pip:
Crystal structure of the synergistic antibiotic pair lankamycin and lankacidin in complex with the large ribosomal subunit

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