A1IZO

sulfato-terphen[3]arene complex

Created:	2025-01-23
Last modified:	2025-07-02

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2 entries where A1IZO is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	159
Chiral Atom Count	0
Bond Count	168
Aromatic Bond Count	54

2D diagram of A1IZO

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Chemical Component Summary
Name	sulfato-terphen[3]arene complex
Formula	C₅₇ H₄₂ O₄₈ S₁₂
Molecular Weight	1,879.695
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	O[S](=O)(=O)Oc1cc(O[S](O)(=O)=O)c2cc1Cc3cc(c(O[S](O)(=O)=O)cc3O[S](O)(=O)=O)c4ccc(cc4)c5cc(Cc6cc(c(O[S](O)(=O)=O)cc6O[S](O)(=O)=O)c7ccc(cc7)c8cc(Cc9cc(c(O[S](O)(=O)=O)cc9O[S](O)(=O)=O)c%10ccc2cc%10)c(O[S](O)(=O)=O)cc8O[S](O)(=O)=O)c(O[S](O)(=O)=O)cc5O[S](O)(=O)=O
SMILES	OpenEye OEToolkits	2.0.7	c1cc-2ccc1-c3cc(c(cc3OS(=O)(=O)O)OS(=O)(=O)O)Cc4cc(c(cc4OS(=O)(=O)O)OS(=O)(=O)O)-c5ccc(cc5)-c6cc(c(cc6OS(=O)(=O)O)OS(=O)(=O)O)Cc7cc(c(cc7OS(=O)(=O)O)OS(=O)(=O)O)-c8ccc(cc8)-c9cc(c(cc9OS(=O)(=O)O)OS(=O)(=O)O)Cc1cc2c(cc1OS(=O)(=O)O)OS(=O)(=O)O
Canonical SMILES	CACTVS	3.385	O[S](=O)(=O)Oc1cc(O[S](O)(=O)=O)c2cc1Cc3cc(c(O[S](O)(=O)=O)cc3O[S](O)(=O)=O)c4ccc(cc4)c5cc(Cc6cc(c(O[S](O)(=O)=O)cc6O[S](O)(=O)=O)c7ccc(cc7)c8cc(Cc9cc(c(O[S](O)(=O)=O)cc9O[S](O)(=O)=O)c%10ccc2cc%10)c(O[S](O)(=O)=O)cc8O[S](O)(=O)=O)c(O[S](O)(=O)=O)cc5O[S](O)(=O)=O
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1cc-2ccc1-c3cc(c(cc3OS(=O)(=O)O)OS(=O)(=O)O)Cc4cc(c(cc4OS(=O)(=O)O)OS(=O)(=O)O)-c5ccc(cc5)-c6cc(c(cc6OS(=O)(=O)O)OS(=O)(=O)O)Cc7cc(c(cc7OS(=O)(=O)O)OS(=O)(=O)O)-c8ccc(cc8)-c9cc(c(cc9OS(=O)(=O)O)OS(=O)(=O)O)Cc1cc2c(cc1OS(=O)(=O)O)OS(=O)(=O)O
InChI	InChI	1.06	InChI=1S/C57H42O48S12/c58-106(59,60)94-46-22-52(100-112(76,77)78)40-16-34(46)13-36-18-42(54(102-114(82,83)84)24-48(36)96-108(64,65)66)30-5-7-32(8-6-30)44-20-38(50(98-110(70,71)72)26-56(44)104-116(88,89)90)15-39-21-45(57(105-117(91,92)93)27-51(39)99-111(73,74)75)33-11-9-31(10-12-33)43-19-37(49(97-109(67,68)69)25-55(43)103-115(85,86)87)14-35-17-41(29-2-1-28(40)3-4-29)53(101-113(79,80)81)23-47(35)95-107(61,62)63/h1-12,16-27H,13-15H2,(H,58,59,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)(H,73,74,75)(H,76,77,78)(H,79,80,81)(H,82,83,84)(H,85,86,87)(H,88,89,90)(H,91,92,93)
InChIKey	InChI	1.06	LVXLICATRYFFND-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.