A1EKD

2-[bis[1-[4,6-bis(fluoranyl)-1,3-benzothiazol-2-yl]-3-methyl-5-oxidanyl-pyrazol-4-yl]methyl]benzoic acid

Created:	2025-01-19
Last modified:	2025-06-04

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1 entries where A1EKD is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	64
Chiral Atom Count	0
Bond Count	70
Aromatic Bond Count	36

2D diagram of A1EKD

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Chemical Component Summary
Name	2-[bis[1-[4,6-bis(fluoranyl)-1,3-benzothiazol-2-yl]-3-methyl-5-oxidanyl-pyrazol-4-yl]methyl]benzoic acid
Systematic Name (OpenEye OEToolkits)	2-[bis[1-[4,6-bis(fluoranyl)-1,3-benzothiazol-2-yl]-3-methyl-5-oxidanyl-pyrazol-4-yl]methyl]benzoic acid
Formula	C₃₀ H₁₈ F₄ N₆ O₄ S₂
Molecular Weight	666.625
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	Cc1nn(c(O)c1C(c2ccccc2C(O)=O)c3c(C)nn(c3O)c4sc5cc(F)cc(F)c5n4)c6sc7cc(F)cc(F)c7n6
SMILES	OpenEye OEToolkits	2.0.7	Cc1c(c(n(n1)c2nc3c(cc(cc3s2)F)F)O)C(c4ccccc4C(=O)O)c5c(nn(c5O)c6nc7c(cc(cc7s6)F)F)C
Canonical SMILES	CACTVS	3.385	Cc1nn(c(O)c1C(c2ccccc2C(O)=O)c3c(C)nn(c3O)c4sc5cc(F)cc(F)c5n4)c6sc7cc(F)cc(F)c7n6
Canonical SMILES	OpenEye OEToolkits	2.0.7	Cc1c(c(n(n1)c2nc3c(cc(cc3s2)F)F)O)C(c4ccccc4C(=O)O)c5c(nn(c5O)c6nc7c(cc(cc7s6)F)F)C
InChI	InChI	1.06	InChI=1S/C30H18F4N6O4S2/c1-11-21(26(41)39(37-11)29-35-24-17(33)7-13(31)9-19(24)45-29)23(15-5-3-4-6-16(15)28(43)44)22-12(2)38-40(27(22)42)30-36-25-18(34)8-14(32)10-20(25)46-30/h3-10,23,41-42H,1-2H3,(H,43,44)
InChIKey	InChI	1.06	OEESXXAETQWCHN-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.