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7KL : Summary
Code
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7KL
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One-letter code
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X
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Molecule name
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3-{4-[(1S,4S,6R)-6-[(3-chlorophenoxy)sulfonyl]-3-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl]phenyl}prop-2-enoic acid
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Systematic names
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Formula
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C27 H21 Cl O7 S
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Formal charge
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0
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Molecular weight
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524.969 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
[C@H](c1ccc(cc1)C3=C(c2ccc(O)cc2)C4CC(C3O4)S(=O)(=O)Oc5cccc(c5)Cl)=CC(=O)O |
SMILES
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CACTVS |
3.385 |
OC(=O)C=Cc1ccc(cc1)C2=C([CH]3C[CH]([CH]2O3)[S](=O)(=O)Oc4cccc(Cl)c4)c5ccc(O)cc5 |
SMILES
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OpenEye OEToolkits |
2.0.6 |
c1cc(cc(c1)Cl)OS(=O)(=O)C2CC3C(=C(C2O3)c4ccc(cc4)C=CC(=O)O)c5ccc(cc5)O |
Canonical SMILES
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CACTVS |
3.385 |
OC(=O)C=Cc1ccc(cc1)C2=C([C@@H]3C[C@H]([C@H]2O3)[S](=O)(=O)Oc4cccc(Cl)c4)c5ccc(O)cc5 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
c1cc(cc(c1)Cl)OS(=O)(=O)[C@@H]2C[C@H]3C(=C([C@@H]2O3)c4ccc(cc4)C=CC(=O)O)c5ccc(cc5)O |
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IUPAC InChI | InChI=1S/C27H21ClO7S/c28-19-2-1-3-21(14-19)35-36(32,33)23-15-22-25(17-9-11-20(29)12-10-17)26(27(23)34-22)18-7-4-16(5-8-18)6-13-24(30)31/h1-14,22-23,27,29H,15H2,(H,30,31)/t22-,23+,27+/m0/s1 |
IUPAC InChI key | ZXRUJVFKCWJEED-QHWMMSMNSA-N |
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wwPDB Information |
Atom count
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57 (36 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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2016-11-04
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Last modified at
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2017-01-13
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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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