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- ChemComp-POU: Peloruside A -

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Basic information

EntryDatabase: PDB chemical components / ID: POU
NameName: Peloruside A
Synonyms: (1R,3R,4S,7S,9S,11S,13R,14R,15R)-4,11,13,14-tetrahydroxy-7-[(2Z,4R)-4-(hydroxymethyl)hex-2-en-2-yl]-3,9,15-trimethoxy-12,12-dimethyl-6,17-dioxabicyclo[11.3.1]heptadecan-5-one

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Chemical information

Composition
Formula: C27H48O11 / Number of atoms: 86 / Formula weight: 548.663 / Formal charge: 0
Others

4o4j

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: POU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4O4J
History
Create componentJan 31, 2014
Other modificationMar 11, 2014
Initial releaseMar 26, 2014
Modify synonymsMar 13, 2021
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 12.01O=C1OC(C(=C/C(CC)CO)\C)CC(OC)CC(O)C(C)(C)C2(O)OC(CC(OC)C1O)CC(OC)C2O
CACTVS 3.385CC[CH](CO)C=C(C)[CH]1C[CH](C[CH](O)C(C)(C)[C]2(O)O[CH](C[CH](OC)[CH](O)C(=O)O1)C[CH](OC)[CH]2O)OC
OpenEye OEToolkits 1.7.6CCC(CO)C=C(C)C1CC(CC(C(C2(C(C(CC(O2)CC(C(C(=O)O1)O)OC)OC)O)O)(C)C)O)OC

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SMILES CANONICAL

CACTVS 3.385CC[C@@H](CO)\C=C(\C)[C@@H]1C[C@H](C[C@H](O)C(C)(C)[C@@]2(O)O[C@@H](C[C@@H](OC)[C@H](O)C(=O)O1)C[C@@H](OC)[C@H]2O)OC
OpenEye OEToolkits 1.7.6CC[C@@H](CO)/C=C(/C)\[C@@H]1C[C@H](C[C@@H](C([C@@]2([C@@H]([C@@H](C[C@@H](O2)C[C@H]([C@@H](C(=O)O1)O)OC)OC)O)O)(C)C)O)OC

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InChI

InChI 1.03InChI=1S/C27H48O11/c1-8-16(14-28)9-15(2)19-10-17(34-5)13-22(29)26(3,4)27(33)24(31)21(36-7)12-18(38-27)11-20(35-6)23(30)25(32)37-19/h9,16-24,28-31,33H,8,10-14H2,1-7H3/b15-9-/t16-,17-,18+,19+,20-,21-,22+,23+,24-,27+/m1/s1

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InChIKey

InChI 1.03NETARJWZTMGMRM-QOXVJYTGSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1R,3R,4S,7S,9S,11S,13R,14R,15R)-4,11,13,14-tetrahydroxy-7-[(2Z,4R)-4-(hydroxymethyl)hex-2-en-2-yl]-3,9,15-trimethoxy-12,12-dimethyl-6,17-dioxabicyclo[11.3.1]heptadecan-5-one
OpenEye OEToolkits 1.7.6(1R,3R,4S,7S,9S,11S,13R,14R,15R)-7-[(Z,4R)-4-(hydroxymethyl)hex-2-en-2-yl]-3,9,15-trimethoxy-12,12-dimethyl-4,11,13,14-tetrakis(oxidanyl)-6,17-dioxabicyclo[11.3.1]heptadecan-5-one

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PDB entries

Showing all 6 items

PDB-4o4j:
Tubulin-Peloruside A complex

PDB-4o4l:
Tubulin-Peloruside A-Epothilone A complex

PDB-5kmg:
Near-atomic cryo-EM structure of PRC1 bound to the microtubule

PDB-5syc:
Near-atomic resolution cryo-EM reconstruction of peloruside-stabilized microtubule

PDB-5sye:
Near-atomic resolution cryo-EM reconstruction of doubly bound Taxol- and peloruside-stabilized microtubule

PDB-8clh:
Drug cocktail (Colchicine, Epothilone A, Peloruside, Ansamitocin P3, Vinblastine) bound to tubulin (T2R-TTL) complex

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