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- ChemComp-T2W: [(~{Z},2~{S})-5-[[4-[(2~{E},4~{E})-3-methyl-5-[(2~{S},4~{R})-4,6,... -

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Basic information

EntryDatabase: PDB chemical components / ID: T2W
NameName: [(~{Z},2~{S})-5-[[4-[(2~{E},4~{E})-3-methyl-5-[(2~{S},4~{R})-4,6,6-trimethyl-4-oxidanyl-oxan-2-yl]penta-2,4-dienyl]cyclohexyl]amino]-5-oxidanylidene-pent-3-en-2-yl] ~{N}-methylcarbamate

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Chemical information

Composition
Formula: C27H44N2O5 / Number of atoms: 78 / Formula weight: 476.649 / Formal charge: 0
Others

7b92

Type: non-polymer / PDB classification: HETAIN / Three letter code: T2W / Model coordinates PDB-ID: 7B92
History
Create componentDec 14, 2020
Initial releaseAug 4, 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

CACTVS 3.385CNC(=O)O[CH](C)C=CC(=O)N[CH]1CC[CH](CC1)CC=C(C)C=C[CH]2C[C](C)(O)CC(C)(C)O2
OpenEye OEToolkits 2.0.7CC(C=CC(=O)NC1CCC(CC1)CC=C(C)C=CC2CC(CC(O2)(C)C)(C)O)OC(=O)NC

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SMILES CANONICAL

CACTVS 3.385CNC(=O)O[C@@H](C)\C=C/C(=O)N[C@H]1CC[C@H](CC1)C\C=C(C)\C=C\[C@@H]2C[C@@](C)(O)CC(C)(C)O2
OpenEye OEToolkits 2.0.7C[C@@H](/C=C\C(=O)NC1CCC(CC1)C/C=C(\C)/C=C/[C@@H]2C[C@@](CC(O2)(C)C)(C)O)OC(=O)NC

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InChI

InChI 1.03InChI=1S/C27H44N2O5/c1-19(8-15-23-17-27(5,32)18-26(3,4)34-23)7-10-21-11-13-22(14-12-21)29-24(30)16-9-20(2)33-25(31)28-6/h7-9,15-16,20-23,32H,10-14,17-18H2,1-6H3,(H,28,31)(H,29,30)/b15-8+,16-9-,19-7+/t20-,21-,22+,23+,27+/m0/s1

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InChIKey

InChI 1.03WXUPGKFMAYJXHQ-PSSYVFDHSA-N

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PDB entries

Showing all 2 items

PDB-7b92:
Structure of a minimal SF3B core in complex with sudemycin D6 (form II)

PDB-7omf:
Structure of a minimal SF3B core in complex with sudemycin D6 (form I)

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