SF1

1-BENZYL-5-CHLORO-3-(PHENYLTHIO)-1H-INDOLE-2-CARBOXYLIC ACID

Created:	2007-06-25
Last modified:	2020-06-05

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1 entries where SF1 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	43
Chiral Atom Count	0
Bond Count	46
Aromatic Bond Count	22

2D diagram of SF1

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Chemical Component Summary
Name	1-BENZYL-5-CHLORO-3-(PHENYLTHIO)-1H-INDOLE-2-CARBOXYLIC ACID
Synonyms	SR145
Systematic Name (OpenEye OEToolkits)	5-chloro-1-(phenylmethyl)-3-phenylsulfanyl-indole-2-carboxylic acid
Formula	C₂₂ H₁₆ Cl N O₂ S
Molecular Weight	393.886
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Clc1cc3c(cc1)n(c(c3Sc2ccccc2)C(=O)O)Cc4ccccc4
SMILES	CACTVS	3.341	OC(=O)c1n(Cc2ccccc2)c3ccc(Cl)cc3c1Sc4ccccc4
SMILES	OpenEye OEToolkits	1.5.0	c1ccc(cc1)Cn2c3ccc(cc3c(c2C(=O)O)Sc4ccccc4)Cl
Canonical SMILES	CACTVS	3.341	OC(=O)c1n(Cc2ccccc2)c3ccc(Cl)cc3c1Sc4ccccc4
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1ccc(cc1)Cn2c3ccc(cc3c(c2C(=O)O)Sc4ccccc4)Cl
InChI	InChI	1.03	InChI=1S/C22H16ClNO2S/c23-16-11-12-19-18(13-16)21(27-17-9-5-2-6-10-17)20(22(25)26)24(19)14-15-7-3-1-4-8-15/h1-13H,14H2,(H,25,26)
InChIKey	InChI	1.03	RFESUVTWCSFPBG-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	16758220

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.