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- ChemComp-TNN: (1aS,11S,11aR,14Z,18R)-3,8,18-trihydroxy-11a-[(1R)-1-hydroxyethyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: TNN
NameName: (1aS,11S,11aR,14Z,18R)-3,8,18-trihydroxy-11a-[(1R)-1-hydroxyethyl]-7-methoxy-11,11a-dihydro-4H-11,1a-hept[3]ene[1,5]diynonaphtho[2,3-h]oxireno[c]quinoline-4,9(10H)-dione
Synonyms: tiancimycin

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Chemical information

Composition
Formula: C27H19NO8 / Number of atoms: 55 / Formula weight: 485.442 / Formal charge: 0
Others

5umy

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: TNN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5UMY
History
Create componentFeb 9, 2017
Initial releaseJul 4, 2018
Modify synonymsMar 1, 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

ACDLabs 12.01CC(O)C15OC16c4cc(O)c3C(=O)c2ccc(OC)c(O)c2C(=O)c3c4NC5C#CC=CC#CC6O
CACTVS 3.385COc1ccc2C(=O)c3c(O)cc4c(N[CH]5C#CC=CC#C[CH](O)[C]46O[C]56[CH](C)O)c3C(=O)c2c1O
OpenEye OEToolkits 2.0.6CC(C12C3C#CC=CC#CC(C1(O2)c4cc(c5c(c4N3)C(=O)c6c(ccc(c6O)OC)C5=O)O)O)O

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SMILES CANONICAL

CACTVS 3.385COc1ccc2C(=O)c3c(O)cc4c(N[C@H]5C#C\C=C/C#C[C@@H](O)[C@@]46O[C@@]56[C@@H](C)O)c3C(=O)c2c1O
OpenEye OEToolkits 2.0.6C[C@H]([C@]12[C@@H]3C#C/C=C\C#C[C@H]([C@@]1(O2)c4cc(c5c(c4N3)C(=O)c6c(ccc(c6O)OC)C5=O)O)O)O

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InChI

InChI 1.03InChI=1S/C27H19NO8/c1-12(29)26-17-7-5-3-4-6-8-18(31)27(26,36-26)14-11-15(30)20-21(22(14)28-17)25(34)19-13(23(20)32)9-10-16(35-2)24(19)33/h3-4,9-12,17-18,28-31,33H,1-2H3/b4-3-/t12-,17+,18-,26+,27+/m1/s1

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InChIKey

InChI 1.03DJOMZYYFFHCVSQ-UBZKRVARSA-N

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PDB entries

Showing all 1 items

PDB-5umy:
Crystal structure of TnmS3 in complex with tiancimycin

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