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- ChemComp-3VL: methyl (1R,2R,4S)-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-4-{[2,3,6-t... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3VL
NameName: methyl (1R,2R,4S)-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-4-{[2,3,6-trideoxy-3-(dimethylamino)-alpha-L-lyxo-hexopyranosyl]oxy}-1,2,3,4,6,11-hexahydrotetracene-1-carboxylate
Synonyms: aclacinomycin T

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Chemical information

Composition
Formula: C30H35NO10 / Number of atoms: 76 / Formula weight: 569.6 / Formal charge: 0
Others

4wxh

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3VL / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4WXH
History
Create componentNov 14, 2014
Modify synonymsJul 16, 2015
Initial releaseJul 29, 2015
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 12.01O=C(OC)C5c3cc2C(=O)c1cccc(O)c1C(=O)c2c(O)c3C(OC4OC(C(O)C(N(C)C)C4)C)CC5(O)CC
CACTVS 3.385CC[C]1(O)C[CH](O[CH]2C[CH]([CH](O)[CH](C)O2)N(C)C)c3c(O)c4C(=O)c5c(O)cccc5C(=O)c4cc3[CH]1C(=O)OC
OpenEye OEToolkits 1.7.6CCC1(CC(c2c(cc3c(c2O)C(=O)c4c(cccc4O)C3=O)C1C(=O)OC)OC5CC(C(C(O5)C)O)N(C)C)O

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SMILES CANONICAL

CACTVS 3.385CC[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(O)cccc5C(=O)c4cc3[C@H]1C(=O)OC
OpenEye OEToolkits 1.7.6CC[C@]1(C[C@@H](c2c(cc3c(c2O)C(=O)c4c(cccc4O)C3=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/C30H35NO10/c1-6-30(38)12-19(41-20-11-17(31(3)4)25(33)13(2)40-20)22-15(24(30)29(37)39-5)10-16-23(28(22)36)27(35)21-14(26(16)34)8-7-9-18(21)32/h7-10,13,17,19-20,24-25,32-33,36,38H,6,11-12H2,1-5H3/t13-,17-,19-,20-,24-,25+,30+/m0/s1

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InChIKey

InChI 1.03LJZPVWKMAYDYAS-QKKPTTNWSA-N

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SYSTEMATIC NAME

ACDLabs 12.01methyl (1R,2R,4S)-2-ethyl-2,5,7-trihydroxy-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 1.7.6methyl (1R,2R,4S)-4-[(2R,4S,5S,6S)-4-(dimethylamino)-6-methyl-5-oxidanyl-oxan-2-yl]oxy-2-ethyl-2,5,7-tris(oxidanyl)-6,11-bis(oxidanylidene)-3,4-dihydro-1H-tetracene-1-carboxylate

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PDB entries

Showing all 4 items

PDB-4wxh:
Carminomycin-4-O-methyltransferase (DnrK) variant (298Ser insert) in complex with S-adenosyl-L-homocysteine (SAH) and aclacinomycin T

PDB-7owb:
Chimeric carminomycin-4-O-methyltransferase (DnrK) with a region from 10-hydroxylase CalMB

PDB-7oy1:
DnrK mutant RTCR

PDB-7phd:
Chimeric carminomycin-4-O-methyltransferase (DnrK) with a region from 10-decarboxylase TamK

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