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HC9 : Summary
Code
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HC9
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One-letter code
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X
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Molecule name
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(3alpha,8alpha,22R)-cholest-5-ene-3,22-diol
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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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CACTVS |
3.352 |
CC(C)CC[CH](O)[CH](C)[CH]1CC[CH]2[CH]3CC=C4C[CH](O)CC[C]4(C)[CH]3CC[C]12C |
SMILES
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OpenEye OEToolkits |
1.7.0 |
CC(C)CCC(C(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)O |
Canonical SMILES
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CACTVS |
3.352 |
CC(C)CC[C@@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C |
Canonical SMILES
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OpenEye OEToolkits |
1.7.0 |
C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)[C@@H](CCC(C)C)O |
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IUPAC InChI | InChI=1S/C27H46O2/c1-17(2)6-11-25(29)18(3)22-9-10-23-21-8-7-19-16-20(28)12-14-26(19,4)24(21)13-15-27(22,23)5/h7,17-18,20-25,28-29H,6,8-16H2,1-5H3/t18-,20-,21-,22+,23-,24-,25+,26-,27+/m0/s1 |
IUPAC InChI key | RZPAXNJLEKLXNO-GFKLAVDKSA-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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2010-01-04
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Last modified at
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2011-06-04
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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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