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FMV : Summary
Code
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FMV
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One-letter code
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X
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Molecule name
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(1S,3R,5Z,7E,14beta,17alpha,20S)-20-[5-(1-hydroxy-1-methylethyl)furan-2-yl]-9,10-secopregna-5,7,10-triene-1,3-diol
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Systematic names
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Formula
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C28 H40 O4
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Formal charge
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0
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Molecular weight
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440.615 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
OC(c1oc(cc1)C(C3CCC4C(=C\C=C2/C(=C)C(O)CC(O)C2)\CCCC34C)C)(C)C |
SMILES
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CACTVS |
3.370 |
C[CH]([CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C[CH](O)C3=C)c4oc(cc4)C(C)(C)O |
SMILES
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OpenEye OEToolkits |
1.7.0 |
CC(c1ccc(o1)C(C)(C)O)C2CCC3C2(CCCC3=CC=C4CC(CC(C4=C)O)O)C |
Canonical SMILES
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CACTVS |
3.370 |
C[C@@H]([C@H]1CC[C@H]2C(\CCC[C@]12C)=C\C=C3\C[C@@H](O)C[C@H](O)C3=C)c4oc(cc4)C(C)(C)O |
Canonical SMILES
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OpenEye OEToolkits |
1.7.0 |
C[C@H](c1ccc(o1)C(C)(C)O)[C@H]2CC[C@@H]\3[C@@]2(CCC/C3=C\C=C/4\C[C@H](C[C@@H](C4=C)O)O)C |
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IUPAC InChI | InChI=1S/C28H40O4/c1-17-20(15-21(29)16-24(17)30)9-8-19-7-6-14-28(5)22(10-11-23(19)28)18(2)25-12-13-26(32-25)27(3,4)31/h8-9,12-13,18,21-24,29-31H,1,6-7,10-11,14-16H2,2-5H3/b19-8+,20-9-/t18-,21+,22+,23-,24-,28+/m0/s1 |
IUPAC InChI key | LQSIVELXOQAADQ-YQCVTLPCSA-N |
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wwPDB Information |
Atom count
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72 (32 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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2010-08-24
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Last modified at
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2011-08-12
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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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