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PIT : Summary
Code
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PIT
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One-letter code
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X
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Molecule name
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PICEATANNOL
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Synonyms
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4-[(E)-2-(3,5-DIHYDROXYPHENYL)ETHENYL]BENZENE-1,2-DIOL
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Systematic names
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Formula
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C14 H12 O4
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Formal charge
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0
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Molecular weight
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244.243 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
Oc2ccc(\C=C\c1cc(O)cc(O)c1)cc2O |
SMILES
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CACTVS |
3.341 |
Oc1cc(O)cc(C=Cc2ccc(O)c(O)c2)c1 |
SMILES
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OpenEye OEToolkits |
1.5.0 |
c1cc(c(cc1C=Cc2cc(cc(c2)O)O)O)O |
Canonical SMILES
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CACTVS |
3.341 |
Oc1cc(O)cc(\C=C\c2ccc(O)c(O)c2)c1 |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
c1cc(c(cc1\C=C\c2cc(cc(c2)O)O)O)O |
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IUPAC InChI | InChI=1S/C14H12O4/c15-11-5-10(6-12(16)8-11)2-1-9-3-4-13(17)14(18)7-9/h1-8,15-18H/b2-1+ |
IUPAC InChI key | CDRPUGZCRXZLFL-OWOJBTEDSA-N |
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wwPDB Information |
Atom count
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30 (18 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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2007-07-05
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Last modified at
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2021-03-13
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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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