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IG5 : Summary
Code ![](/pdbe/static/images/help.png)
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IG5
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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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(1~{R},3~{R})-5-[(2~{E})-2-[(4~{a}~{R},5~{S},9~{a}~{S})-4~{a}-methyl-5-[(2~{R})-6-methyl-6-oxidanyl-heptan-2-yl]-3,4,5,6,7,8,9,9~{a}-octahydro-2~{H}-benzo[7]annulen-1-ylidene]ethylidene]-2-(3-oxidanylpropylidene)cyclohexane-1,3-diol
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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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C31 H52 O4
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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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488.742 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
C[CH](CCCC(C)(C)O)[CH]1CCCC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C(=CCCO)[CH](O)C3 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
CC(CCCC(C)(C)O)C1CCCCC2C1(CCCC2=CC=C3CC(C(=CCCO)C(C3)O)O)C |
Canonical SMILES
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CACTVS |
3.385 |
C[C@H](CCCC(C)(C)O)[C@@H]1CCCC[C@H]2C(/CCC[C@]12C)=C/C=C3/C[C@@H](O)\C(=C/CCO)[C@H](O)C3 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
C[C@H](CCCC(C)(C)O)[C@@H]1CCCC[C@@H]\2[C@@]1(CCC/C2=C\C=C3C[C@H](C(=CCCO)[C@@H](C3)O)O)C |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C31H52O4/c1-22(10-7-17-30(2,3)35)26-13-5-6-14-27-24(11-8-18-31(26,27)4)16-15-23-20-28(33)25(12-9-19-32)29(34)21-23/h12,15-16,22,26-29,32-35H,5-11,13-14,17-21H2,1-4H3/b23-15-,24-16+,25-12+/t22-,26+,27+,28-,29-,31-/m1/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | UMSSGYONEBAMGL-DNSSBSRKSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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87 (35 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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2023-08-01
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Last modified at ![](/pdbe/static/images/help.png)
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2024-04-19
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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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