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DL7 : Summary
Code ![](/pdbe/static/images/help.png)
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DL7
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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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(5beta,14beta,17alpha,25R)-3-oxocholest-7-en-26-oic acid
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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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C27 H42 O3
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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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414.621 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 |
10.04 |
O=C(O)C(C)CCCC(C)C4C3(CCC1C(=CCC2CC(=O)CCC12C)C3CC4)C |
SMILES
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CACTVS |
3.341 |
C[CH](CCC[CH](C)C(O)=O)[CH]1CC[CH]2C3=CC[CH]4CC(=O)CC[C]4(C)[CH]3CC[C]12C |
SMILES
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OpenEye OEToolkits |
1.5.0 |
CC(CCCC(C)C(=O)O)C1CCC2C1(CCC3C2=CCC4C3(CCC(=O)C4)C)C |
Canonical SMILES
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CACTVS |
3.341 |
C[C@H](CCC[C@@H](C)C(O)=O)[C@H]1CC[C@H]2C3=CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
C[C@H](CCC[C@@H](C)C(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CCC(=O)C4)C)C |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C27H42O3/c1-17(6-5-7-18(2)25(29)30)22-10-11-23-21-9-8-19-16-20(28)12-14-26(19,3)24(21)13-15-27(22,23)4/h9,17-19,22-24H,5-8,10-16H2,1-4H3,(H,29,30)/t17-,18-,19+,22-,23+,24+,26+,27-/m1/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | SQTAVUCHOVVOFD-QAIVWSEESA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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72 (30 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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2009-04-06
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Last modified at ![](/pdbe/static/images/help.png)
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2011-06-04
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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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