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- ChemComp-6O7: Plicamycin, mithramycin analogue MTM SA-Phe -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: 6O7
NameName: Plicamycin, mithramycin analogue mtm sa-Phe / Synonyms: methyl
Commentantineoplastic, antibiotic, inhibitor*YM

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Chemical information

Composition
Formula: C59H81NO24 / Number of atoms: 165 / Formula weight: 1188.267 / Formal charge: 0
Others

5jw2

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6O7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5JW2
History
Create componentMay 12, 2016
Initial releaseSep 14, 2016
Modify synonymsJun 5, 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 12.01C1(Cc8c(C(=O)C1OC2OC(C)C(C(C2)OC3OC(C)C(O)C(C3)OC4OC(C)C(O)C(O)(C4)C)O)c(c7c(c(C)c(OC5OC(C)C(O)C(C5)OC6CC(C(C(O6)C)O)O)cc7c8)O)O)C(OC)C(NC(C(OC)=O)Cc9ccccc9)=O
CACTVS 3.385CO[CH]([CH]1Cc2cc3cc(O[CH]4C[CH](O[CH]5C[CH](O)[CH](O)[CH](C)O5)[CH](O)[CH](C)O4)c(C)c(O)c3c(O)c2C(=O)[CH]1O[CH]6C[CH](O[CH]7C[CH](O[CH]8C[C](C)(O)[CH](O)[CH](C)O8)[CH](O)[CH](C)O7)[CH](O)[CH](C)O6)C(=O)N[CH](Cc9ccccc9)C(=O)OC
OpenEye OEToolkits 2.0.4Cc1c(cc2cc3c(c(c2c1O)O)C(=O)C(C(C3)C(C(=O)NC(Cc4ccccc4)C(=O)OC)OC)OC5CC(C(C(O5)C)O)OC6CC(C(C(O6)C)O)OC7CC(C(C(O7)C)O)(C)O)OC8CC(C(C(O8)C)O)OC9CC(C(C(O9)C)O)O

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SMILES CANONICAL

CACTVS 3.385CO[C@@H]([C@@H]1Cc2cc3cc(O[C@H]4C[C@@H](O[C@H]5C[C@@H](O)[C@H](O)[C@@H](C)O5)[C@H](O)[C@@H](C)O4)c(C)c(O)c3c(O)c2C(=O)[C@H]1O[C@H]6C[C@@H](O[C@H]7C[C@@H](O[C@H]8C[C@](C)(O)[C@H](O)[C@@H](C)O8)[C@@H](O)[C@@H](C)O7)[C@H](O)[C@@H](C)O6)C(=O)N[C@@H](Cc9ccccc9)C(=O)OC
OpenEye OEToolkits 2.0.4Cc1c(cc2cc3c(c(c2c1O)O)C(=O)[C@H]([C@@H](C3)[C@@H](C(=O)N[C@@H](Cc4ccccc4)C(=O)OC)OC)O[C@H]5C[C@H]([C@@H]([C@H](O5)C)O)O[C@H]6C[C@H]([C@H]([C@H](O6)C)O)O[C@H]7C[C@]([C@@H]([C@H](O7)C)O)(C)O)O[C@H]8C[C@H]([C@@H]([C@H](O8)C)O)O[C@H]9C[C@H]([C@@H]([C@H](O9)C)O)O

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InChI

InChI 1.03InChI=1S/C59H81NO24/c1-24-36(80-41-20-37(49(64)26(3)76-41)81-40-19-35(61)48(63)25(2)75-40)18-32-16-31-17-33(55(73-8)57(70)60-34(58(71)74-9)15-30-13-11-10-12-14-30)54(53(68)46(31)52(67)45(32)47(24)62)84-43-22-38(50(65)28(5)78-43)82-42-21-39(51(66)27(4)77-42)83-44-23-59(7,72)56(69)29(6)79-44/h10-14,16,18,25-29,33-35,37-44,48-51,54-56,61-67,69,72H,15,17,19-23H2,1-9H3,(H,60,70)/t25-,26-,27-,28-,29-,33-,34+,35-,37-,38-,39-,40+,41+,42+,43+,44+,48-,49-,50-,51+,54+,55+,56-,59+/m1/s1

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InChIKey

InChI 1.03WHRHJGQUYQCUGP-NIMSAUJISA-N

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SYSTEMATIC NAME

ACDLabs 12.01methyl (2S)-2-({(2S)-2-[(2R,3S)-3-{[(2S,4R,5R,6R)-4-{[(2S,4R,5S,6R)-4-{[(2S,4S,5R,6R)-4,5-dihydroxy-4,6-dimethyltetrahydro-2H-pyran-2-yl]oxy}-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-7-{[(2S,4R,5R,6R)-4-{[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-5,10-dihydroxy-6-methyl-4-oxo-1,2,3,4-tetrahydroanthracen-2-yl]-2-methoxyacetyl}amino)-3-phenylpropanoate (non-preferred name)
OpenEye OEToolkits 2.0.4methyl (2~{S})-2-[[(2~{S})-2-[(2~{R},3~{S})-3-[(2~{S},4~{R},5~{R},6~{R})-4-[(2~{S},4~{R},5~{S},6~{R})-4-[(2~{S},4~{S},5~{R},6~{R})-4,6-dimethyl-4,5-bis(oxidanyl)oxan-2-yl]oxy-6-methyl-5-oxidanyl-oxan-2-yl]oxy-6-methyl-5-oxidanyl-oxan-2-yl]oxy-6-methyl-7-[(2~{S},4~{R},5~{R},6~{R})-6-methyl-4-[(2~{S},4~{R},5~{S},6~{R})-6-methyl-4,5-bis(oxidanyl)oxan-2-yl]oxy-5-oxidanyl-oxan-2-yl]oxy-5,10-bis(oxidanyl)-4-oxidanylidene-2,3-dihydro-1~{H}-anthracen-2-yl]-2-methoxy-ethanoyl]amino]-3-phenyl-propanoate

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PDB entries

Showing all 2 items

PDB-5jw0:
Crystal structure of mithramycin analogue MTM SA-Phe in complex with a 10-mer DNA AGGGTACCCT

PDB-5jw2:
Crystal structure of mithramycin analogue MTM SA-Phe in complex with a 10-mer DNA AGGGATCCCT

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