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E53 : Summary
Code
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E53
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One-letter code
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X
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Molecule name
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Everolimus
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Synonyms
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(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
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Systematic names
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Formula
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C53 H83 N O14
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Formal charge
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0
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Molecular weight
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958.224 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
CO[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 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
CC1CCC2CC(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 |
Canonical SMILES
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CACTVS |
3.385 |
CO[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 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
C[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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IUPAC InChI | InChI=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 |
IUPAC InChI key | HKVAMNSJSFKALM-PGYDAPRHSA-N |
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wwPDB Information |
Atom count
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151 (68 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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non-polymer
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2019-10-16
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Last modified at
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2021-03-13
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Status
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Released
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Obsoleted
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Not Assigned
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