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- ChemComp-L95: [(3~{Z},5~{S},6~{S},7~{S},8~{R},9~{S},11~{Z},13~{S},14~{S},15~{S}... -

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Basic information

EntryDatabase: PDB chemical components / ID: L95
NameName: [(3~{Z},5~{S},6~{S},7~{S},8~{R},9~{S},11~{Z},13~{S},14~{S},15~{S},16~{Z},18~{S})-5,7,9,11,13,15-hexamethyl-19-[(2~{S},3~{R})-3-methyl-6-oxidanylidene-oxan-2-yl]-8,14,18-tris(oxidanyl)nonadeca- ...Name: [(3~{Z},5~{S},6~{S},7~{S},8~{R},9~{S},11~{Z},13~{S},14~{S},15~{S},16~{Z},18~{S})-5,7,9,11,13,15-hexamethyl-19-[(2~{S},3~{R})-3-methyl-6-oxidanylidene-oxan-2-yl]-8,14,18-tris(oxidanyl)nonadeca-3,11,16-trien-6-yl] carbamate

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Chemical information

Composition
Formula: C32H55NO7 / Number of atoms: 95 / Formula weight: 565.782 / Formal charge: 0
Others

6ses

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: L95 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6SES
History
Create componentJul 30, 2019
Initial releaseJul 8, 2020
External linksUniChem / ChemSpider / Nikkaji / PubChem / PubChem_TPharma / 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 3.385CCC=C[CH](C)[CH](OC(N)=O)[CH](C)[CH](O)[CH](C)CC(C)=C[CH](C)[CH](O)[CH](C)C=C[CH](O)C[CH]1OC(=O)CC[CH]1C
OpenEye OEToolkits 2.0.7CCC=CC(C)C(C(C)C(C(C)CC(=CC(C)C(C(C)C=CC(CC1C(CCC(=O)O1)C)O)O)C)O)OC(=O)N

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SMILES CANONICAL

CACTVS 3.385CC\C=C/[C@H](C)[C@H](OC(N)=O)[C@@H](C)[C@H](O)[C@@H](C)C\C(C)=C/[C@H](C)[C@@H](O)[C@@H](C)\C=C/[C@@H](O)C[C@@H]1OC(=O)CC[C@H]1C
OpenEye OEToolkits 2.0.7CC/C=C\[C@H](C)[C@@H]([C@@H](C)[C@@H]([C@@H](C)C/C(=C\[C@H](C)[C@H]([C@@H](C)/C=C\[C@H](C[C@H]1[C@@H](CCC(=O)O1)C)O)O)/C)O)OC(=O)N

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InChI

InChI 1.03InChI=1S/C32H55NO7/c1-9-10-11-22(5)31(40-32(33)38)25(8)30(37)24(7)17-19(2)16-23(6)29(36)21(4)12-14-26(34)18-27-20(3)13-15-28(35)39-27/h10-12,14,16,20-27,29-31,34,36-37H,9,13,15,17-18H2,1-8H3,(H2,33,38)/b11-10-,14-12-,19-16-/t20-,21+,22+,23+,24+,25+,26-,27+,29+,30-,31+/m1/s1

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InChIKey

InChI 1.03XRDTVASNFUHSII-UZNMEARNSA-N

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PDB entries

Showing all 1 items

PDB-6ses:
Tubulin-B2 complex

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