A1H01

(4-fluoranyl-2-methyl-1~{H}-indol-5-yl) 3,4,5-trimethoxybenzenesulfonate

Created:	2023-12-20
Last modified:	2024-03-27

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1 entries where A1H01 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	45
Chiral Atom Count	0
Bond Count	47
Aromatic Bond Count	16

2D diagram of A1H01

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Chemical Component Summary
Name	(4-fluoranyl-2-methyl-1~{H}-indol-5-yl) 3,4,5-trimethoxybenzenesulfonate
Systematic Name (OpenEye OEToolkits)	(4-fluoranyl-2-methyl-1~{H}-indol-5-yl) 3,4,5-trimethoxybenzenesulfonate
Formula	C₁₈ H₁₈ F N O₆ S
Molecular Weight	395.402
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	COc1cc(cc(OC)c1OC)[S](=O)(=O)Oc2ccc3[nH]c(C)cc3c2F
SMILES	OpenEye OEToolkits	2.0.7	Cc1cc2c([nH]1)ccc(c2F)OS(=O)(=O)c3cc(c(c(c3)OC)OC)OC
Canonical SMILES	CACTVS	3.385	COc1cc(cc(OC)c1OC)[S](=O)(=O)Oc2ccc3[nH]c(C)cc3c2F
Canonical SMILES	OpenEye OEToolkits	2.0.7	Cc1cc2c([nH]1)ccc(c2F)OS(=O)(=O)c3cc(c(c(c3)OC)OC)OC
InChI	InChI	1.06	InChI=1S/C18H18FNO6S/c1-10-7-12-13(20-10)5-6-14(17(12)19)26-27(21,22)11-8-15(23-2)18(25-4)16(9-11)24-3/h5-9,20H,1-4H3
InChIKey	InChI	1.06	PNOAFBNIWZMXQD-UHFFFAOYSA-N

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.