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- ChemComp-GZX: (1~{S},3~{S},7~{S},10~{R},11~{S},12~{S},16~{R})-8,8,10,12,16-pent... -

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Basic information

EntryDatabase: PDB chemical components / ID: GZX
NameName: (1~{S},3~{S},7~{S},10~{R},11~{S},12~{S},16~{R})-8,8,10,12,16-pentamethyl-3-[(~{E})-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-7,11-bis(oxidanyl)-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione
Synonyms: Ixabepilone
Commentmedication*YM

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Chemical information

Composition
Formula: C27H42N2O5S / Number of atoms: 77 / Formula weight: 506.698 / Formal charge: 0
Others

7daf

Type: non-polymer / PDB classification: HETAIN / Three letter code: GZX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7DAF
History
Create componentOct 19, 2020
Initial releaseMar 24, 2021
Modify synonymsNov 9, 2021
External linksUniChem / ChemSpider / ChEBI / ChEMBL / ChemicalBook / CompTox / DailyMed / DrugBank / GtoPharmacology / 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

CACTVS 3.385C[CH]1CCC[C]2(C)O[CH]2C[CH](NC(=O)C[CH](O)C(C)(C)C(=O)[CH](C)[CH]1O)C(C)=Cc3csc(C)n3
OpenEye OEToolkits 2.0.7Cc1nc(cs1)C=C(C)C2CC3C(O3)(CCCC(C(C(C(=O)C(C(CC(=O)N2)O)(C)C)C)O)C)C

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SMILES CANONICAL

CACTVS 3.385C[C@H]1CCC[C@@]2(C)O[C@H]2C[C@H](NC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@H]1O)C(/C)=C/c3csc(C)n3
OpenEye OEToolkits 2.0.7Cc1nc(cs1)/C=C(\C)/[C@@H]2C[C@H]3[C@](O3)(CCC[C@@H]([C@@H]([C@H](C(=O)C([C@H](CC(=O)N2)O)(C)C)C)O)C)C

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InChI

InChI 1.03InChI=1S/C27H42N2O5S/c1-15-9-8-10-27(7)22(34-27)12-20(16(2)11-19-14-35-18(4)28-19)29-23(31)13-21(30)26(5,6)25(33)17(3)24(15)32/h11,14-15,17,20-22,24,30,32H,8-10,12-13H2,1-7H3,(H,29,31)/b16-11+/t15-,17+,20-,21-,22-,24-,27+/m0/s1

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InChIKey

InChI 1.03FABUFPQFXZVHFB-PVYNADRNSA-N

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PDB entries

Showing all 1 items

PDB-7daf:
IXA in complex with tubulin

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