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SIM : Summary
Code
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SIM
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One-letter code
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X
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Molecule name
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Simvastatin acid
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Systematic names
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Formula
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C25 H40 O6
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Formal charge
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0
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Molecular weight
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436.582 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=C(O)CC(O)CC(O)CCC2C(C=CC1=CC(CC(OC(=O)C(C)(C)CC)C12)C)C |
SMILES
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CACTVS |
3.352 |
CCC(C)(C)C(=O)O[CH]1C[CH](C)C=C2C=C[CH](C)[CH](CC[CH](O)C[CH](O)CC(O)=O)[CH]12 |
SMILES
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OpenEye OEToolkits |
1.7.0 |
CCC(C)(C)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC(CC(CC(=O)O)O)O)C |
Canonical SMILES
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CACTVS |
3.352 |
CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(O)=O)[C@@H]12 |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.0 |
CCC(C)(C)C(=O)O[C@H]1C[C@H](C=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@H](C[C@H](CC(=O)O)O)O)C |
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IUPAC InChI | InChI=1S/C25H40O6/c1-6-25(4,5)24(30)31-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-18(26)13-19(27)14-22(28)29/h7-8,11,15-16,18-21,23,26-27H,6,9-10,12-14H2,1-5H3,(H,28,29)/t15-,16-,18+,19+,20-,21-,23-/m0/s1 |
IUPAC InChI key | XWLXKKNPFMNSFA-HGQWONQESA-N |
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wwPDB Information |
Atom count
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71 (31 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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2001-01-16
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Last modified at
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2020-06-17
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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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