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3QZ : Summary
Code
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3QZ
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One-letter code
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X
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Molecule name
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(9beta)-17-hydroxypregn-4-ene-3,20-dione
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Systematic names
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Formula
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C21 H30 O3
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Formal charge
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0
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Molecular weight
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330.461 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
O=C1C=C4C(CC1)(C2C(C3C(C)(CC2)C(O)(C(=O)C)CC3)CC4)C |
SMILES
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CACTVS |
3.370 |
CC(=O)[C]1(O)CC[CH]2[CH]3CCC4=CC(=O)CC[C]4(C)[CH]3CC[C]12C |
SMILES
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OpenEye OEToolkits |
1.7.0 |
CC(=O)C1(CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C)O |
Canonical SMILES
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CACTVS |
3.370 |
CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C |
Canonical SMILES
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OpenEye OEToolkits |
1.7.0 |
CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)O |
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IUPAC InChI | InChI=1S/C21H30O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h12,16-18,24H,4-11H2,1-3H3/t16-,17+,18+,19+,20+,21+/m1/s1 |
IUPAC InChI key | DBPWSSGDRRHUNT-CEGNMAFCSA-N |
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wwPDB Information |
Atom count
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54 (24 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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2011-03-11
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Last modified at
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2012-01-13
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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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