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- ChemComp-MR8: 28-O-Methylrapamycin -

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Basic information

EntryDatabase: PDB chemical components / ID: MR8
NameName: 28-O-Methylrapamycin
Synonyms: (3S,6R,7E,9R,10R,12R,14S,15E,17E,19E,21S,23S,26R,27R,34aS)-27-hydroxy-3-{(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl}-9,10,21-trimethoxy-6,8,12,14,20,26-hexamethyl- ...Synonyms: (3S,6R,7E,9R,10R,12R,14S,15E,17E,19E,21S,23S,26R,27R,34aS)-27-hydroxy-3-{(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl}-9,10,21-trimethoxy-6,8,12,14,20,26-hexamethyl-9,10,12,13,14,21,22,23,24,25,26,27,32,33,34,34a-hexadecahydro-3H-23,27-epoxypyrido[2,1-c][1,4]oxazacyclohentriacontine-1,5,11,28,29(4H,6H,31H)-pentone 28-O-Methylrapamycin

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Chemical information

Composition
Formula: C52H81NO13 / Number of atoms: 147 / Formula weight: 928.198 / Formal charge: 0
Others

4dh0

Type: NON-POLYMER / PDB classification: HETAD / Three letter code: MR8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4DH0
History
Create componentFeb 3, 2012
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / PubChem / ZINC / 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=C1C(=O)C4(O)OC(CC(OC)C(=CC=CC=CC(C)CC(C(=O)C(OC)C(OC)C(=CC(C(=O)CC(OC(=O)C2N1CCCC2)C(C)CC3CCC(O)C(OC)C3)C)C)C)C)CCC4C
CACTVS 3.370CO[CH]1C[CH](CC[CH]1O)C[CH](C)[CH]2CC(=O)[CH](C)C=C(C)[CH](OC)[CH](OC)C(=O)[CH](C)C[CH](C)C=CC=CC=C(C)[CH](C[CH]3CC[CH](C)[C](O)(O3)C(=O)C(=O)N4CCCC[CH]4C(=O)O2)OC
OpenEye OEToolkits 1.7.6CC1CCC2CC(C(=CC=CC=CC(CC(C(=O)C(C(C(=CC(C(=O)CC(OC(=O)C3CCCCN3C(=O)C(=O)C1(O2)O)C(C)CC4CCC(C(C4)OC)O)C)C)OC)OC)C)C)C)OC

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SMILES CANONICAL

CACTVS 3.370CO[C@@H]1C[C@@H](CC[C@H]1O)C[C@@H](C)[C@@H]2CC(=O)[C@H](C)\C=C(C)\[C@@H](OC)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N4CCCC[C@H]4C(=O)O2)OC
OpenEye OEToolkits 1.7.6C[C@@H]1CC[C@H]2C[C@@H](/C(=C/C=C/C=C/[C@H](C[C@H](C(=O)[C@@H]([C@@H](/C(=C/[C@H](C(=O)C[C@H](OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@@]1(O2)O)[C@H](C)C[C@@H]4CC[C@H]([C@@H](C4)OC)O)C)/C)OC)OC)C)C)/C)OC

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InChI

InChI 1.03InChI=1S/C52H81NO13/c1-31-17-13-12-14-18-32(2)43(61-8)29-39-22-20-37(7)52(60,66-39)49(57)50(58)53-24-16-15-19-40(53)51(59)65-44(34(4)27-38-21-23-41(54)45(28-38)62-9)30-42(55)33(3)26-36(6)47(63-10)48(64-11)46(56)35(5)25-31/h12-14,17-18,26,31,33-35,37-41,43-45,47-48,54,60H,15-16,19-25,27-30H2,1-11H3/b14-12+,17-13+,32-18+,36-26+/t31-,33-,34-,35-,37-,38+,39+,40+,41-,43+,44+,45-,47-,48+,52-/m1/s1

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InChIKey

InChI 1.03TXZXMCLTSBPVQD-JQEUAWNDSA-N

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PDB entries

Showing all 1 items

PDB-4dh0:
X-ray Crystal Structure of 28-O-Methylrapamycin complexed with FKBP12: Is the Cyclohexyl Moiety Part of the Effector Domain of Rapamycin?

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