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- ChemComp-ERT: METHYL (4R)-2-ETHYL-2,5,12-TRIHYDROXY-7-METHOXY-6,11-DIOXO-4-{[2,... -

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Basic information

EntryDatabase: PDB chemical components / ID: ERT
NameName: methyl (4R)-2-ethyl-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-4-{[2,3,6-trideoxy-3-(dimethylamino)-beta-D-ribo-hexopyranosyl]oxy}-1H,2H,3H,4H,6H,11H-tetracene-1-carboxylate
Synonyms: 4-METHOXY-E-RHODOMYCIN T

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Chemical information

Composition
Formula: C31H37NO11 / Number of atoms: 80 / Formula weight: 599.626 / Formal charge: 0
Others

1tw3

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: ERT / Model coordinates PDB-ID: 1TW3
History
Create componentJul 6, 2004
Modify descriptorJun 4, 2011
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 10.04O=C2c1c(O)c5c(c(O)c1C(=O)c3cccc(OC)c23)C(C(=O)OC)C(O)(CC5OC4OC(C(O)C(N(C)C)C4)C)CC
CACTVS 3.341CC[C]1(O)C[CH](O[CH]2C[CH]([CH](O)[CH](C)O2)N(C)C)c3c(O)c4C(=O)c5c(OC)cccc5C(=O)c4c(O)c3[CH]1C(=O)OC
OpenEye OEToolkits 1.5.0CCC1(CC(c2c(c(c3c(c2O)C(=O)c4c(cccc4OC)C3=O)O)C1C(=O)OC)OC5CC(C(C(O5)C)O)N(C)C)O

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SMILES CANONICAL

CACTVS 3.341CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O)[C@H](C)O2)N(C)C)c3c(O)c4C(=O)c5c(OC)cccc5C(=O)c4c(O)c3[C@H]1C(=O)OC
OpenEye OEToolkits 1.5.0CC[C@]1(C[C@@H](c2c(c(c3c(c2O)C(=O)c4c(cccc4OC)C3=O)O)[C@H]1C(=O)OC)O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O)N(C)C)O

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InChI

InChI 1.03InChI=1S/C31H37NO11/c1-7-31(39)12-17(43-18-11-15(32(3)4)25(33)13(2)42-18)20-21(24(31)30(38)41-6)29(37)22-23(28(20)36)27(35)19-14(26(22)34)9-8-10-16(19)40-5/h8-10,13,15,17-18,24-25,33,36-37,39H,7,11-12H2,1-6H3/t13-,15-,17-,18-,24-,25+,31+/m0/s1

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InChIKey

InChI 1.03XSSVYBYWQBNYOH-QJIXERIWSA-N

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SYSTEMATIC NAME

ACDLabs 10.04methyl (1R,2R,4S)-2-ethyl-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-4-{[2,3,6-trideoxy-3-(dimethylamino)-alpha-L-lyxo-hexopyranosyl]oxy}-1,2,3,4,6,11-hexahydrotetracene-1-carboxylate
OpenEye OEToolkits 1.5.0methyl (1R,2R,4S)-4-[(2R,4S,5S,6S)-4-dimethylamino-5-hydroxy-6-methyl-oxan-2-yl]oxy-2-ethyl-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate

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PDB entries

Showing all 2 items

PDB-1tw2:
Crystal structure of Carminomycin-4-O-methyltransferase (DnrK) in complex with S-adenosyl-L-homocystein (SAH) and 4-methoxy-e-rhodomycin T (M-ET)

PDB-1tw3:
Crystal structure of Carminomycin-4-O-methyltransferase (DnrK) in complex with S-adenosyl-L-homocystein (SAH) and 4-methoxy-e-rhodomycin T (M-ET)

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