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- ChemComp-E53: Everolimus -

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Basic information

EntryDatabase: PDB chemical components / ID: E53
NameName: Everolimus
Synonyms: (1S,9R,12S,15R,16E,18R,19S,21R,23S,24Z,26Z,28Z,30R,32R,35S)-12-[(2S)-1-[(1S,3S,4R)-4-(2-hydroxyethyloxy)-3-methoxy-cyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-1,18- ...Synonyms: (1S,9R,12S,15R,16E,18R,19S,21R,23S,24Z,26Z,28Z,30R,32R,35S)-12-[(2S)-1-[(1S,3S,4R)-4-(2-hydroxyethyloxy)-3-methoxy-cyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-1,18-bis(oxidanyl)-11,36-dioxa-4-azatricyclo[30.3.1.0^{4,9}]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone
Commentmedication, immunosuppressant, inhibitor*YM

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Chemical information

Composition
Formula: C53H83NO14 / Number of atoms: 151 / Formula weight: 958.224 / Formal charge: 0
Others

6l3a

Type: non-polymer / PDB classification: HETAIN / Three letter code: E53 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6L3A
History
Create componentOct 16, 2019
Initial releaseSep 16, 2020
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / 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

CACTVS 3.385CO[CH]1C[CH](CC[CH]1OCCO)C[CH](C)[CH]2CC(=O)[CH](C)C=C(C)[CH](O)[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 2.0.7CC1CCC2CC(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)OCCO)C)C)O)OC)C)C)C)OC

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SMILES CANONICAL

CACTVS 3.385CO[C@H]1C[C@@H](CC[C@H]1OCCO)C[C@H](C)[C@@H]2CC(=O)[C@H](C)\C=C(/C)[C@@H](O)[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 2.0.7C[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)OCCO)C)/C)O)OC)C)C)/C)OC

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InChI

InChI 1.03InChI=1S/C53H83NO14/c1-32-16-12-11-13-17-33(2)44(63-8)30-40-21-19-38(7)53(62,68-40)50(59)51(60)54-23-15-14-18-41(54)52(61)67-45(35(4)28-39-20-22-43(66-25-24-55)46(29-39)64-9)31-42(56)34(3)27-37(6)48(58)49(65-10)47(57)36(5)26-32/h11-13,16-17,27,32,34-36,38-41,43-46,48-49,55,58,62H,14-15,18-26,28-31H2,1-10H3/b13-11-,16-12-,33-17-,37-27+/t32-,34-,35+,36-,38+,39+,40-,41-,43-,44-,45+,46+,48-,49-,53+/m1/s1

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InChIKey

InChI 1.03HKVAMNSJSFKALM-PGYDAPRHSA-N

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PDB entries

Showing all 1 items

PDB-6l3a:
Cytochrome P450 107G1 (RapN) with everolimus

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