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- ChemComp-LLE: (2~{R})-3,3-dimethyl-2-oxidanyl-~{N}-[3-oxidanylidene-3-[2-[(1~{R... -

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Basic information

EntryDatabase: PDB chemical components / ID: LLE
NameName: (2~{R})-3,3-dimethyl-2-oxidanyl-~{N}-[3-oxidanylidene-3-[2-[(1~{R},4~{Z},6~{Z},8~{Z})-1,5,7,9-tetrakis(oxidanyl)-3,11-bis(oxidanylidene)dodeca-4,6,8-trienyl]sulfanylethylamino]propyl]-4- ...Name: (2~{R})-3,3-dimethyl-2-oxidanyl-~{N}-[3-oxidanylidene-3-[2-[(1~{R},4~{Z},6~{Z},8~{Z})-1,5,7,9-tetrakis(oxidanyl)-3,11-bis(oxidanylidene)dodeca-4,6,8-trienyl]sulfanylethylamino]propyl]-4-[tris(oxidanyl)-$l^{5}-phosphanyl]oxy-butanamide

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Chemical information

Composition
Formula: C23H39N2O13PS / Number of atoms: 79 / Formula weight: 614.6 / Formal charge: 0
Others

6smp

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: LLE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6SMP
History
Create componentAug 22, 2019
Initial releaseMay 27, 2020
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 3.385CC(=O)CC(O)=CC(O)=CC(O)=CC(=O)C[CH](O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[PH](O)(O)O
OpenEye OEToolkits 2.0.7CC(=O)CC(=CC(=CC(=CC(=O)CC(O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(O)(O)O)O)O)O)O

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SMILES CANONICAL

CACTVS 3.385CC(=O)C/C(O)=C/C(O)=C/C(O)=C/C(=O)C[C@H](O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[PH](O)(O)O
OpenEye OEToolkits 2.0.7CC(=O)C/C(=C/C(=C/C(=C/C(=O)C[C@H](O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(O)(O)O)O)/O)/O)/O

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InChI

InChI 1.03InChI=1S/C23H39N2O13PS/c1-14(26)8-15(27)9-16(28)10-17(29)11-18(30)12-20(32)40-7-6-24-19(31)4-5-25-22(34)21(33)23(2,3)13-38-39(35,36)37/h9-11,20-21,27-29,32-33,35-37,39H,4-8,12-13H2,1-3H3,(H,24,31)(H,25,34)/b15-9-,16-10-,17-11-/t20-,21+/m1/s1

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InChIKey

InChI 1.03FQZZDEAQTCCCMT-XOXVVNQZSA-N

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PDB entries

Showing all 1 items

PDB-6smp:
AntDE:AntF (holo): type II PKS acyl-carrier protein in complex with its ketosynthase bound to the hexaketide

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