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- ChemComp-TFJ: (1E,3R,4R,5S,6R,9S,10S,12S)-12-[(4-aminobutanoyl)oxy]-1-[ethyl(fo... -

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Open data


ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: TFJ
NameName: (1E,3R,4R,5S,6R,9S,10S,12S)-12-[(4-aminobutanoyl)oxy]-1-[ethyl(formyl)amino]-4,10-dimethoxy-3,5,9,13-tetramethyltetradec-1-en-6-yl (2R)-oxolane-2-carboxylate

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Chemical information

Composition
Formula: C32H58N2O8 / Number of atoms: 100 / Formula weight: 598.812 / Formal charge: 0
Others

6w7v

Type: non-polymer / PDB classification: HETAIN / Three letter code: TFJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6W7V
History
Create componentMar 20, 2020
Other modificationOct 13, 2020
Initial releaseOct 21, 2020
External linksUniChem / ChemSpider / ChEMBL / PubChem / 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 12.01N(C=O)([C@H]=CC(C(C(C)C(CCC(C(OC)CC(C(C)C)OC(=O)CCCN)C)OC(C1OCCC1)=O)OC)C)CC
CACTVS 3.385CCN(C=O)C=C[CH](C)[CH](OC)[CH](C)[CH](CC[CH](C)[CH](C[CH](OC(=O)CCCN)C(C)C)OC)OC(=O)[CH]1CCCO1
OpenEye OEToolkits 2.0.7CCN(C=CC(C)C(C(C)C(CCC(C)C(CC(C(C)C)OC(=O)CCCN)OC)OC(=O)C1CCCO1)OC)C=O

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SMILES CANONICAL

CACTVS 3.385CCN(C=O)/C=C/[C@@H](C)[C@@H](OC)[C@@H](C)[C@@H](CC[C@H](C)[C@H](C[C@H](OC(=O)CCCN)C(C)C)OC)OC(=O)[C@H]1CCCO1
OpenEye OEToolkits 2.0.7CCN(/C=C/[C@@H](C)[C@H]([C@@H](C)[C@@H](CC[C@H](C)[C@H](C[C@@H](C(C)C)OC(=O)CCCN)OC)OC(=O)[C@H]1CCCO1)OC)C=O

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InChI

InChI 1.03InChI=1S/C32H58N2O8/c1-9-34(21-35)18-16-24(5)31(39-8)25(6)26(42-32(37)27-12-11-19-40-27)15-14-23(4)29(38-7)20-28(22(2)3)41-30(36)13-10-17-33/h16,18,21-29,31H,9-15,17,19-20,33H2,1-8H3/b18-16+/t23-,24+,25-,26+,27+,28-,29-,31+/m0/s1

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InChIKey

InChI 1.03DFAGFTKICVXUOP-RYYFKAAMSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1E,3R,4R,5S,6R,9S,10S,12S)-12-[(4-aminobutanoyl)oxy]-1-[ethyl(formyl)amino]-4,10-dimethoxy-3,5,9,13-tetramethyltetradec-1-en-6-yl (2R)-oxolane-2-carboxylate
OpenEye OEToolkits 2.0.7[(~{E},3~{R},4~{R},5~{S},6~{R},9~{S},10~{S},12~{S})-12-(4-azanylbutanoyloxy)-1-[ethyl(methanoyl)amino]-4,10-dimethoxy-3,5,9,13-tetramethyl-tetradec-1-en-6-yl] (2~{R})-oxolane-2-carboxylate

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PDB entries

Showing all 1 items

PDB-6w7v:
Structure of rabbit actin in complex with truncated analog of Mycalolide B

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