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HCY : Summary
Code
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HCY
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One-letter code
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X
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Molecule name
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(11alpha,14beta)-11,17,21-trihydroxypregn-4-ene-3,20-dione
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Synonyms
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CORTISOL
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Systematic names
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Formula
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C21 H30 O5
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Formal charge
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0
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Molecular weight
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362.46 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=C(CO)C3(O)C2(CC(O)C4C1(C(=CC(=O)CC1)CCC4C2CC3)C)C |
SMILES
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CACTVS |
3.341 |
C[C]12CCC(=O)C=C1CC[CH]3[CH]4CC[C](O)(C(=O)CO)[C]4(C)C[CH](O)[CH]23 |
SMILES
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OpenEye OEToolkits |
1.5.0 |
CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4(C(=O)CO)O)C)O |
Canonical SMILES
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CACTVS |
3.341 |
C[C@]12CCC(=O)C=C1CC[C@H]3[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)C[C@H](O)[C@H]23 |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O |
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IUPAC InChI | InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 |
IUPAC InChI key | JYGXADMDTFJGBT-VWUMJDOOSA-N |
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wwPDB Information |
Atom count
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56 (26 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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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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2007-10-13
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Last modified at
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2021-03-01
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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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