3IA

L-scyllo-inositol 1,2,4-trisphosphate

Created:	2023-07-12
Last modified:	2024-02-28

Find Related PDB Entry
1 entries where 3IA is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	39
Chiral Atom Count	6
Bond Count	39
Aromatic Bond Count	0

2D diagram of 3IA

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	L-scyllo-inositol 1,2,4-trisphosphate
Synonyms	[(1R,2S,3S,4R,5S,6R)-2,3,5-tris(oxidanyl)-4,6-diphosphonooxy-cyclohexyl] dihydrogen phosphate
Systematic Name (OpenEye OEToolkits)	[(1~{R},2~{S},3~{S},4~{R},5~{S},6~{R})-2,3,5-tris(oxidanyl)-4,6-diphosphonooxy-cyclohexyl] dihydrogen phosphate
Formula	C₆ H₁₅ O₁₅ P₃
Molecular Weight	420.096
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	O[CH]1[CH](O)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH](O)[CH]1O[P](O)(O)=O
SMILES	OpenEye OEToolkits	2.0.7	C1(C(C(C(C(C1OP(=O)(O)O)O)OP(=O)(O)O)OP(=O)(O)O)O)O
Canonical SMILES	CACTVS	3.385	O[C@H]1[C@H](O)[C@@H](O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@@H](O)[C@@H]1O[P](O)(O)=O
Canonical SMILES	OpenEye OEToolkits	2.0.7	[C@@H]1([C@@H]([C@H]([C@@H]([C@H]([C@@H]1OP(=O)(O)O)O)OP(=O)(O)O)OP(=O)(O)O)O)O
InChI	InChI	1.06	InChI=1S/C6H15O15P3/c7-1-2(8)5(20-23(13,14)15)6(21-24(16,17)18)3(9)4(1)19-22(10,11)12/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/t1-,2-,3-,4+,5+,6+/m0/s1
InChIKey	InChI	1.06	MMWCIQZXVOZEGG-ADOSBGCESA-N

Related Resource References

Resource Name	Reference
PubChem	10047733

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.