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D3S : Summary
Code ![](/pdbe/static/images/help.png)
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D3S
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One-letter code ![](/pdbe/static/images/help.png)
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X
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Molecule name ![](/pdbe/static/images/help.png)
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(6S)-3-[(2-chlorophenyl)sulfanyl]-4-hydroxy-6-(2-hydroxyphenyl)-6-phenyl-5,6-dihydro-2H-pyran-2-one
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Systematic names ![](/pdbe/static/images/help.png)
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Formula ![](/pdbe/static/images/help.png)
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C23 H17 Cl O4 S
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Formal charge ![](/pdbe/static/images/help.png)
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0
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Molecular weight ![](/pdbe/static/images/help.png)
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424.897 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
c4ccc(SC=2C(OC(c1ccccc1O)(CC=2O)c3ccccc3)=O)c(c4)Cl |
SMILES
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CACTVS |
3.385 |
OC1=C(Sc2ccccc2Cl)C(=O)O[C](C1)(c3ccccc3)c4ccccc4O |
SMILES
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OpenEye OEToolkits |
2.0.6 |
c1ccc(cc1)C2(CC(=C(C(=O)O2)Sc3ccccc3Cl)O)c4ccccc4O |
Canonical SMILES
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CACTVS |
3.385 |
OC1=C(Sc2ccccc2Cl)C(=O)O[C@@](C1)(c3ccccc3)c4ccccc4O |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
c1ccc(cc1)[C@@]2(CC(=C(C(=O)O2)Sc3ccccc3Cl)O)c4ccccc4O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C23H17ClO4S/c24-17-11-5-7-13-20(17)29-21-19(26)14-23(28-22(21)27,15-8-2-1-3-9-15)16-10-4-6-12-18(16)25/h1-13,25-26H,14H2/t23-/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | ARSBHTFMIZULEW-QHCPKHFHSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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46 (29 without Hydrogen)
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Polymer type ![](/pdbe/static/images/help.png)
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Bound ligand
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Type description ![](/pdbe/static/images/help.png)
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NON-POLYMER
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Type code ![](/pdbe/static/images/help.png)
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HETAIN
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Is modified ![](/pdbe/static/images/help.png)
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No
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Standard parent ![](/pdbe/static/images/help.png)
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Not Assigned
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Defined at ![](/pdbe/static/images/help.png)
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2017-10-17
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Last modified at ![](/pdbe/static/images/help.png)
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2018-10-19
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Status ![](/pdbe/static/images/help.png)
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Released
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Obsoleted ![](/pdbe/static/images/help.png)
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Not Assigned
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