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3EV : Summary
Code
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3EV
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One-letter code
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X
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Molecule name
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(1S,3S,5Z,7E,14beta,17alpha)-9,10-secocholesta-5,7,10-triene-1,3,25-triol
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Synonyms
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1alpha,25-dihydroxy-3-epi-vitamin D3
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Systematic names
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Formula
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C27 H44 O3
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Formal charge
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0
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Molecular weight
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416.636 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
11.02 |
OC3C(=C)\C(=C/C=C1\CCCC2(C)C(C(C)CCCC(O)(C)C)CCC12)CC(O)C3 |
SMILES
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CACTVS |
3.352 |
C[CH](CCCC(C)(C)O)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C[CH](O)C3=C |
SMILES
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OpenEye OEToolkits |
1.7.0 |
CC(CCCC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C |
Canonical SMILES
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CACTVS |
3.352 |
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2C(/CCC[C@]12C)=C/C=C3/C[C@H](O)C[C@H](O)C3=C |
Canonical SMILES
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OpenEye OEToolkits |
1.7.0 |
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@@H](C[C@@H](C3=C)O)O)C |
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IUPAC InChI | InChI=1S/C27H44O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11-/t18-,22+,23-,24+,25+,27-/m1/s1 |
IUPAC InChI key | GMRQFYUYWCNGIN-GNVXBELXSA-N |
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wwPDB Information |
Atom count
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74 (30 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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2009-09-30
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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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