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P9N : Summary
Code
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P9N
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One-letter code
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X
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Molecule name
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Pregnanolone
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Systematic names
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Formula
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C21 H34 O2
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Formal charge
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0
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Molecular weight
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318.493 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
CC(=O)[CH]1CC[CH]2[CH]3CC[CH]4C[CH](O)CC[C]4(C)[CH]3CC[C]12C |
SMILES
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OpenEye OEToolkits |
2.0.6 |
CC(=O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C |
Canonical SMILES
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CACTVS |
3.385 |
CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C |
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IUPAC InChI | InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14-,15-,16+,17-,18+,19+,20+,21-/m1/s1 |
IUPAC InChI key | AURFZBICLPNKBZ-YZRLXODZSA-N |
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wwPDB Information |
Atom count
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57 (23 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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2017-10-22
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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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