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5JK : Summary
Code
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5JK
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One-letter code
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X
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Molecule name
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7alpha-hydroxycholesterol
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Systematic names
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Formula
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C27 H46 O2
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Formal charge
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0
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Molecular weight
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402.653 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
CC34CCC2C1(CCC(O)CC1=CC(C2C3CCC4C(C)CCCC(C)C)O)C |
SMILES
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CACTVS |
3.385 |
CC(C)CCC[CH](C)[CH]1CC[CH]2[CH]3[CH](O)C=C4C[CH](O)CC[C]4(C)[CH]3CC[C]12C |
SMILES
|
OpenEye OEToolkits |
1.9.2 |
CC(C)CCCC(C)C1CCC2C1(CCC3C2C(C=C4C3(CCC(C4)O)C)O)C |
Canonical SMILES
|
CACTVS |
3.385 |
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C |
Canonical SMILES
|
OpenEye OEToolkits |
1.9.2 |
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C=C4[C@@]3(CC[C@@H](C4)O)C)O)C |
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IUPAC InChI | InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h16-18,20-25,28-29H,6-15H2,1-5H3/t18-,20+,21-,22+,23+,24-,25+,26+,27-/m1/s1 |
IUPAC InChI key | OYXZMSRRJOYLLO-RVOWOUOISA-N |
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wwPDB Information |
Atom count
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75 (29 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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2015-10-02
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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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