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ERG : Summary
Code
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ERG
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One-letter code
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X
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Molecule name
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ERGOSTEROL
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Systematic names
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Formula
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C28 H44 O
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Formal charge
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0
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Molecular weight
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396.648 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
OC4CCC3(C(=CC=C1C3CCC2(C(C(/C=C/C(C)C(C)C)C)CCC12)C)C4)C |
SMILES
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CACTVS |
3.341 |
CC(C)[CH](C)C=C[CH](C)[CH]1CC[CH]2C3=CC=C4C[CH](O)CC[C]4(C)[CH]3CC[C]12C |
SMILES
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OpenEye OEToolkits |
1.5.0 |
CC(C)C(C)C=CC(C)C1CCC2C1(CCC3C2=CC=C4C3(CCC(C4)O)C)C |
Canonical SMILES
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CACTVS |
3.341 |
CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
CC(C)[C@@H](C)\C=C\[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC=C4[C@@]3(CC[C@@H](C4)O)C)C |
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IUPAC InChI | InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+/t19-,20+,22-,24+,25-,26-,27-,28+/m0/s1 |
IUPAC InChI key | DNVPQKQSNYMLRS-APGDWVJJSA-N |
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wwPDB Information |
Atom count
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73 (29 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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1999-07-08
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Last modified at
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2011-06-04
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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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