A1IXG

phosphated-cyclotrixylohydroquinoylene

Created:	2024-12-19
Last modified:	2025-08-20

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6 entries where A1IXG is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	69
Chiral Atom Count	0
Bond Count	75
Aromatic Bond Count	18

2D diagram of A1IXG

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Chemical Component Summary
Name	phosphated-cyclotrixylohydroquinoylene
Formula	C₂₇ H₂₇ O₁₂ P₃
Molecular Weight	636.417
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	Cc1c(C)c2O[P](O)(=O)Oc3c(C)c(C)c4O[P](O)(=O)Oc5c(C)c(C)c6O[P](O)(=O)Oc1c7Cc6c5Cc4c3Cc27
SMILES	OpenEye OEToolkits	2.0.7	Cc1c(c2c3c4c1OP(=O)(Oc5c(c(c6c(c5C4)Cc7c(c(c(c(c7OP(=O)(O6)O)C)C)OP(=O)(O2)O)C3)C)C)O)C
Canonical SMILES	CACTVS	3.385	Cc1c(C)c2O[P](O)(=O)Oc3c(C)c(C)c4O[P](O)(=O)Oc5c(C)c(C)c6O[P](O)(=O)Oc1c7Cc6c5Cc4c3Cc27
Canonical SMILES	OpenEye OEToolkits	2.0.7	Cc1c(c2c3c4c1OP(=O)(Oc5c(c(c6c(c5C4)Cc7c(c(c(c(c7OP(=O)(O6)O)C)C)OP(=O)(O2)O)C3)C)C)O)C
InChI	InChI	1.06	InChI=1S/C27H27O12P3/c1-10-11(2)23-17-8-19-21-9-20-18-7-16(17)22(10)34-40(28,29)36-24(18)12(3)13(4)26(20)38-42(32,33)39-27(21)15(6)14(5)25(19)37-41(30,31)35-23/h7-9H2,1-6H3,(H,28,29)(H,30,31)(H,32,33)
InChIKey	InChI	1.06	NGGZXQPIFFAJMJ-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.