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E21 : Summary
Code
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E21
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One-letter code
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X
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Molecule name
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21-hydroxy-oligomycin
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Systematic names
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Formula
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C45 H74 O12
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Formal charge
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0
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Molecular weight
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807.062 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
CC1C3(OC2C(C1OC(=O)C=CC(C)C(O)C(C)C(=O)C(C(O)C(C)C(=O)C(C(O)C(CC=CC=CC(CC)C(O)C2)C)(C)O)C)C)OC(C(CC3)C)CC(C)O |
SMILES
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CACTVS |
3.385 |
CC[CH]1C=CC=CC[CH](C)[CH](O)[C](C)(O)C(=O)[CH](C)[CH](O)[CH](C)C(=O)[CH](C)[CH](O)[CH](C)C=CC(=O)O[CH]2[CH](C)[CH](C[CH]1O)O[C]3(CC[CH](C)[CH](C[CH](C)O)O3)[CH]2C |
SMILES
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OpenEye OEToolkits |
1.9.2 |
CCC1C=CC=CCC(C(C(C(=O)C(C(C(C(=O)C(C(C(C=CC(=O)OC2C(C(CC1O)OC3(C2C)CCC(C(O3)CC(C)O)C)C)C)O)C)C)O)C)(C)O)O)C |
Canonical SMILES
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CACTVS |
3.385 |
CC[C@H]1/C=C/C=C/C[C@@H](C)[C@H](O)[C@@](C)(O)C(=O)[C@@H](C)[C@H](O)[C@@H](C)C(=O)[C@@H](C)[C@H](O)[C@@H](C)\C=C\C(=O)O[C@@H]2[C@H](C)[C@H](C[C@H]1O)O[C@]3(CC[C@H](C)[C@H](C[C@@H](C)O)O3)[C@H]2C |
Canonical SMILES
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OpenEye OEToolkits |
1.9.2 |
CC[C@H]1/C=C/C=C/C[C@H]([C@@H]([C@@](C(=O)[C@H]([C@@H]([C@H](C(=O)[C@H]([C@@H]([C@H](/C=C/C(=O)O[C@@H]2[C@@H]([C@H](C[C@H]1O)O[C@@]3([C@H]2C)CC[C@@H]([C@@H](O3)C[C@@H](C)O)C)C)C)O)C)C)O)C)(C)O)O)C |
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IUPAC InChI | InChI=1S/C45H74O12/c1-12-33-17-15-13-14-16-26(4)42(52)44(11,54)43(53)31(9)40(51)30(8)39(50)29(7)38(49)25(3)18-19-37(48)55-41-28(6)36(23-34(33)47)57-45(32(41)10)21-20-24(2)35(56-45)22-27(5)46/h13-15,17-19,24-36,38,40-42,46-47,49,51-52,54H,12,16,20-23H2,1-11H3/b14-13+,17-15+,19-18+/t24-,25-,26+,27+,28+,29-,30-,31-,32-,33-,34+,35-,36-,38+,40+,41+,42-,44+,45+/m0/s1 |
IUPAC InChI key | SCVGLVGTMYJVOI-AAYFJTACSA-N |
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wwPDB Information |
Atom count
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131 (57 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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2015-05-29
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Last modified at
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2015-08-21
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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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