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SF2 : Summary
Code ![](/pdbe/static/images/help.png)
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SF2
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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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5-CHLORO-1-(3-METHOXYBENZYL)-3-(PHENYLTHIO)-1H-INDOLE-2-CARBOXYLIC ACID
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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 H18 Cl N O3 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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423.912 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 |
10.04 |
Clc1cc3c(cc1)n(c(c3Sc2ccccc2)C(=O)O)Cc4cccc(OC)c4 |
SMILES
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CACTVS |
3.341 |
COc1cccc(Cn2c3ccc(Cl)cc3c(Sc4ccccc4)c2C(O)=O)c1 |
SMILES
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OpenEye OEToolkits |
1.5.0 |
COc1cccc(c1)Cn2c3ccc(cc3c(c2C(=O)O)Sc4ccccc4)Cl |
Canonical SMILES
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CACTVS |
3.341 |
COc1cccc(Cn2c3ccc(Cl)cc3c(Sc4ccccc4)c2C(O)=O)c1 |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
COc1cccc(c1)Cn2c3ccc(cc3c(c2C(=O)O)Sc4ccccc4)Cl |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C23H18ClNO3S/c1-28-17-7-5-6-15(12-17)14-25-20-11-10-16(24)13-19(20)22(21(25)23(26)27)29-18-8-3-2-4-9-18/h2-13H,14H2,1H3,(H,26,27) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | NCLZXEPMARCQOX-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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47 (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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2007-06-25
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Last modified at ![](/pdbe/static/images/help.png)
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2020-06-17
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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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