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- ChemComp-6K9: (1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,35R,... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6K9
NameName: (1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-20-[(2S)-3-amino-2-hydroxypropyl]-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2. ...Name: (1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-20-[(2S)-3-amino-2-hydroxypropyl]-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.1~3,32~.1~3,33~.1~6,9~.1~12,16~.0~18,22~.0~29,36~.0~31,35~]hentetracontan-24-one (non-preferred name)
Commentmedication, anticancer*YM

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Chemical information

Composition
Formula: C40H59NO11 / Number of atoms: 111 / Formula weight: 729.897 / Formal charge: 0
Others

5jh7

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6K9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5JH7
History
Create componentApr 21, 2016
Initial releaseJun 29, 2016
External linksUniChem / ChemSpider / ChEBI / ChEMBL / ChemicalBook / DailyMed / DrugBank / GtoPharmacology / 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 12.01C31C9OC2C1OC5(C2)OC9C4C(O3)CCC(O4)CC(CC8C(CC7C(/C(CC(CCC6C(\CC(CC5)O6)=C)O7)C)=C)OC(C8OC)CC(CN)O)=O
CACTVS 3.385CO[CH]1[CH](C[CH](O)CN)O[CH]2C[CH]3O[CH](CC[CH]4O[CH](CC[C]56C[CH]7O[CH]8[CH](O[CH]9CC[CH](CC(=O)C[CH]12)O[CH]9[CH]8O5)[CH]7O6)CC4=C)C[CH](C)C3=C
OpenEye OEToolkits 2.0.4CC1CC2CCC3C(=C)CC(O3)CCC45CC6C(O4)C7C(O6)C(O5)C8C(O7)CCC(O8)CC(=O)CC9C(CC(C1=C)O2)OC(C9OC)CC(CN)O

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SMILES CANONICAL

CACTVS 3.385CO[C@H]1[C@@H](C[C@H](O)CN)O[C@H]2C[C@H]3O[C@@H](CC[C@@H]4O[C@@H](CC[C@@]56C[C@H]7O[C@@H]8[C@@H](O[C@H]9CC[C@H](CC(=O)C[C@H]12)O[C@@H]9[C@@H]8O5)[C@H]7O6)CC4=C)C[C@@H](C)C3=C
OpenEye OEToolkits 2.0.4C[C@@H]1C[C@@H]2CC[C@H]3C(=C)C[C@@H](O3)CC[C@]45C[C@@H]6[C@H](O4)[C@H]7[C@@H](O6)[C@@H](O5)[C@@H]8[C@@H](O7)CC[C@@H](O8)CC(=O)C[C@H]9[C@H](C[C@H](C1=C)O2)O[C@@H]([C@@H]9OC)C[C@@H](CN)O

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InChI

InChI 1.03InChI=1S/C40H59NO11/c1-19-11-24-5-7-28-20(2)12-26(45-28)9-10-40-17-33-36(51-40)37-38(50-33)39(52-40)35-29(49-37)8-6-25(47-35)13-22(42)14-27-31(16-30(46-24)21(19)3)48-32(34(27)44-4)15-23(43)18-41/h19,23-39,43H,2-3,5-18,41H2,1,4H3/t19-,23+,24+,25-,26+,27+,28+,29+,30-,31+,32-,33-,34-,35+,36+,37+,38-,39+,40+/m1/s1

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InChIKey

InChI 1.03UFNVPOGXISZXJD-JBQZKEIOSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-20-[(2S)-3-amino-2-hydroxypropyl]-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.1~3,32~.1~3,33~.1~6,9~.1~12,16~.0~18,22~.0~29,36~.0~31,35~]hentetracontan-24-one (non-preferred name)

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PDB entries

Showing all 2 items

PDB-5jh7:
Tubulin-Eribulin complex

PDB-7dp8:
Crystal structure of T2R-TTL-Cevipabulin-eribulin complex

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