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- ChemComp-LSD: Lasalocid A -

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Basic information

EntryDatabase: PDB chemical components / ID: LSD
NameName: Lasalocid A
Synonyms: 6-[(3R,4S,5S,7R)-7-{(2S,3S,5S)-5-ethyl-5-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]-3-methyltetrahydrofuran-2-yl}-4-hydroxy-3,5-dimethyl-6-oxononyl]-2-hydroxy-3-methylbenzoic acid
Commentantibiotic*YM

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Chemical information

Composition
Formula: C34H54O8 / Number of atoms: 96 / Formula weight: 590.788 / Formal charge: 0
Others

4rzm

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: LSD / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4RZM
History
Create componentJan 9, 2015
Initial releaseJan 21, 2015
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / ChEBI / ChEMBL / ChemicalBook / CompTox / DrugBank / LipidMaps / Metabolights / NMRShiftDB / Nikkaji / PubChem / PubChem_TPharma / 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 12.01O=C(O)c1c(O)c(ccc1CCC(C)C(O)C(C(=O)C(CC)C2OC(CC2C)(C3OC(C)C(O)(CC)CC3)CC)C)C
CACTVS 3.385CC[CH]([CH]1O[C](CC)(C[CH]1C)[CH]2CC[C](O)(CC)[CH](C)O2)C(=O)[CH](C)[CH](O)[CH](C)CCc3ccc(C)c(O)c3C(O)=O
OpenEye OEToolkits 1.7.6CCC(C1C(CC(O1)(CC)C2CCC(C(O2)C)(CC)O)C)C(=O)C(C)C(C(C)CCc3ccc(c(c3C(=O)O)O)C)O

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SMILES CANONICAL

CACTVS 3.385CC[C@H]([C@H]1O[C@@](CC)(C[C@@H]1C)[C@H]2CC[C@](O)(CC)[C@H](C)O2)C(=O)[C@@H](C)[C@@H](O)[C@H](C)CCc3ccc(C)c(O)c3C(O)=O
OpenEye OEToolkits 1.7.6CC[C@H]([C@@H]1[C@H](C[C@@](O1)(CC)[C@H]2CC[C@@]([C@@H](O2)C)(CC)O)C)C(=O)[C@@H](C)[C@H]([C@H](C)CCc3ccc(c(c3C(=O)O)O)C)O

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InChI

InChI 1.03InChI=1S/C34H54O8/c1-9-25(31-21(6)18-34(11-3,42-31)26-16-17-33(40,10-2)23(8)41-26)30(37)22(7)28(35)19(4)12-14-24-15-13-20(5)29(36)27(24)32(38)39/h13,15,19,21-23,25-26,28,31,35-36,40H,9-12,14,16-18H2,1-8H3,(H,38,39)/t19-,21+,22+,23+,25+,26-,28+,31+,33-,34+/m1/s1

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InChIKey

InChI 1.03BBMULGJBVDDDNI-OWKLGTHSSA-N

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SYSTEMATIC NAME

ACDLabs 12.016-[(3R,4S,5S,7R)-7-{(2S,3S,5S)-5-ethyl-5-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]-3-methyltetrahydrofuran-2-yl}-4-hydroxy-3,5-dimethyl-6-oxononyl]-2-hydroxy-3-methylbenzoic acid
OpenEye OEToolkits 1.7.66-[(3R,4S,5S,7R)-7-[(2S,3S,5S)-5-ethyl-5-[(2R,5R,6S)-5-ethyl-6-methyl-5-oxidanyl-oxan-2-yl]-3-methyl-oxolan-2-yl]-3,5-dimethyl-4-oxidanyl-6-oxidanylidene-nonyl]-3-methyl-2-oxidanyl-benzoic acid

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PDB entries

Showing all 1 items

PDB-4rzm:
Crystal structure of the Lsd19-lasalocid A complex

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