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P4S : Summary
Code ![](/pdbe/static/images/help.png)
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P4S
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One-letter code ![](/pdbe/static/images/help.png)
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X
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Molecule name ![](/pdbe/static/images/help.png)
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(3beta,5beta,14alpha,15beta)-3,5-dihydroxy-14,15-epoxybufa-20,22-dienolide
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Systematic names ![](/pdbe/static/images/help.png)
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Formula ![](/pdbe/static/images/help.png)
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C24 H32 O5
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Formal charge ![](/pdbe/static/images/help.png)
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0
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Molecular weight ![](/pdbe/static/images/help.png)
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400.508 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
C12(C)CCC(CC1(O)CCC6C2CCC4(C(C3=COC(=O)C=C3)CC5C46O5)C)O |
SMILES
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CACTVS |
3.385 |
C[C]12CC[CH](O)C[C]1(O)CC[CH]3[CH]2CC[C]4(C)[CH](C[CH]5O[C]345)C6=COC(=O)C=C6 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
CC12CCC(CC1(CCC3C2CCC4(C35C(O5)CC4C6=COC(=O)C=C6)C)O)O |
Canonical SMILES
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CACTVS |
3.385 |
C[C@]12CC[C@H](O)C[C@@]1(O)CC[C@@H]3[C@@H]2CC[C@]4(C)[C@H](C[C@H]5O[C@@]345)C6=COC(=O)C=C6 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
C[C@]12CC[C@@H](C[C@]1(CC[C@@H]3[C@@H]2CC[C@]4([C@]35[C@H](O5)C[C@@H]4C6=COC(=O)C=C6)C)O)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C24H32O5/c1-21-8-5-15(25)12-23(21,27)10-7-17-16(21)6-9-22(2)18(11-19-24(17,22)29-19)14-3-4-20(26)28-13-14/h3-4,13,15-19,25,27H,5-12H2,1-2H3/t15-,16-,17+,18+,19+,21+,22+,23-,24+/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | JMNQTHQLNRILMH-OBBGIPBRSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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61 (29 without Hydrogen)
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Polymer type ![](/pdbe/static/images/help.png)
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Bound ligand
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Type description ![](/pdbe/static/images/help.png)
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NON-POLYMER
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Type code ![](/pdbe/static/images/help.png)
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HETAIN
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Is modified ![](/pdbe/static/images/help.png)
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No
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Standard parent ![](/pdbe/static/images/help.png)
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Not Assigned
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Defined at ![](/pdbe/static/images/help.png)
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2019-07-30
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Last modified at ![](/pdbe/static/images/help.png)
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2019-12-20
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Status ![](/pdbe/static/images/help.png)
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Released
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Obsoleted ![](/pdbe/static/images/help.png)
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Not Assigned
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