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- ChemComp-KUJ: (3E)-3-{(1S,4S,4aS,5R,8aS)-1-[(2E,4R,7S,8E,10S)-1,7-dihydroxy-10-... -

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Basic information

EntryDatabase: PDB chemical components / ID: KUJ
NameName: (3E)-3-{(1S,4S,4aS,5R,8aS)-1-[(2E,4R,7S,8E,10S)-1,7-dihydroxy-10-{(2R,3S,5R)-5-[(1S)-1-methoxyethyl]-3-methyloxolan-2-yl}-4-methylundeca-2,8-dien-2-yl]-4,5-dimethyloctahydro-3H-2-benzopyran-3- ...Name: (3E)-3-{(1S,4S,4aS,5R,8aS)-1-[(2E,4R,7S,8E,10S)-1,7-dihydroxy-10-{(2R,3S,5R)-5-[(1S)-1-methoxyethyl]-3-methyloxolan-2-yl}-4-methylundeca-2,8-dien-2-yl]-4,5-dimethyloctahydro-3H-2-benzopyran-3-ylidene}oxolane-2,4-dione

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Chemical information

Composition
Formula: C35H54O8 / Number of atoms: 97 / Formula weight: 602.798 / Formal charge: 0
Others

6nnw

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: KUJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6NNW
History
Create componentJan 16, 2019
Other modificationFeb 19, 2019
Initial releaseOct 23, 2019
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 12.01C(\C(=C/C(C)CCC([C@H]=[C@H]C(C)C1C(CC(O1)C(C)OC)C)O)C3C2CCCC(C)C2C(C)/C(O3)=C4/C(=O)COC4=O)O
CACTVS 3.385CO[CH](C)[CH]1C[CH](C)[CH](O1)[CH](C)C=C[CH](O)CC[CH](C)C=C(CO)[CH]2OC([CH](C)[CH]3[CH](C)CCC[CH]23)=C4C(=O)COC4=O
OpenEye OEToolkits 2.0.7CC1CCCC2C1C(C(=C3C(=O)COC3=O)OC2C(=CC(C)CCC(C=CC(C)C4C(CC(O4)C(C)OC)C)O)CO)C

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SMILES CANONICAL

CACTVS 3.385CO[C@@H](C)[C@H]1C[C@H](C)[C@@H](O1)[C@@H](C)\C=C\[C@@H](O)CC[C@@H](C)\C=C(/CO)[C@H]2OC(\[C@@H](C)[C@H]3[C@H](C)CCC[C@H]23)=C4/C(=O)COC4=O
OpenEye OEToolkits 2.0.7C[C@@H]1CCC[C@H]2[C@H]1[C@@H](/C(=C\3/C(=O)COC3=O)/O[C@@H]2/C(=C/[C@H](C)CC[C@@H](/C=C/[C@H](C)[C@H]4[C@H](C[C@@H](O4)[C@H](C)OC)C)O)/CO)C

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InChI

InChI 1.03InChI=1S/C35H54O8/c1-19(11-13-26(37)14-12-21(3)32-22(4)16-29(42-32)24(6)40-7)15-25(17-36)34-27-10-8-9-20(2)30(27)23(5)33(43-34)31-28(38)18-41-35(31)39/h12,14-15,19-24,26-27,29-30,32,34,36-37H,8-11,13,16-18H2,1-7H3/b14-12+,25-15+,33-31+/t19-,20-,21+,22+,23+,24+,26+,27+,29-,30-,32+,34-/m1/s1

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InChIKey

InChI 1.03RLWRBBXSBCBSGG-HASGRZBRSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3E)-3-{(1S,4S,4aS,5R,8aS)-1-[(2E,4R,7S,8E,10S)-1,7-dihydroxy-10-{(2R,3S,5R)-5-[(1S)-1-methoxyethyl]-3-methyloxolan-2-yl}-4-methylundeca-2,8-dien-2-yl]-4,5-dimethyloctahydro-3H-2-benzopyran-3-ylidene}oxolane-2,4-dione
OpenEye OEToolkits 2.0.7(3~{E})-3-[(1~{S},4~{S},4~{a}~{S},5~{R},8~{a}~{S})-1-[(2~{E},4~{R},7~{S},8~{E},10~{S})-10-[(2~{R},3~{S},5~{R})-5-[(1~{S})-1-methoxyethyl]-3-methyl-oxolan-2-yl]-4-methyl-1,7-bis(oxidanyl)undeca-2,8-dien-2-yl]-4,5-dimethyl-1,4,4~{a},5,6,7,8,8~{a}-octahydroisochromen-3-ylidene]oxolane-2,4-dione

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PDB entries

Showing all 1 items

PDB-6nnw:
Tsn15 in complex with substrate intermediate

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