A1INL

2-cyclohexyl-1,19-dimethoxy-11,18-dioxa-1lambda5,19lambda5-diphospha-2-stannatetracyclo[15.3.0.01,13.04,9]icosane-3,12-dione

Created:	2024-09-11
Last modified:	2025-01-15

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1 entries where A1INL is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	79
Chiral Atom Count	2
Bond Count	83
Aromatic Bond Count	11

2D diagram of A1INL

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Chemical Component Summary
Name	2-cyclohexyl-1,19-dimethoxy-11,18-dioxa-1lambda5,19lambda5-diphospha-2-stannatetracyclo[15.3.0.01,13.04,9]icosane-3,12-dione
Formula	C₂₉ H₄₀ N₄ O₆
Molecular Weight	540.651
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	COc1cc2cc(OCCn3cc(CCCOC(=O)[CH]4CCCCN4C(=O)[CH]2C5CCCCC5)nn3)c1OC
SMILES	OpenEye OEToolkits	2.0.7	COc1cc2cc(c1OC)OCCn3cc(nn3)CCCOC(=O)C4CCCCN4C(=O)C2C5CCCCC5
Canonical SMILES	CACTVS	3.385	COc1cc2cc(OCCn3cc(CCCOC(=O)[C@@H]4CCCCN4C(=O)[C@H]2C5CCCCC5)nn3)c1OC
Canonical SMILES	OpenEye OEToolkits	2.0.7	COc1cc2cc(c1OC)OCCn3cc(nn3)CCCOC(=O)[C@@H]4CCCCN4C(=O)[C@H]2C5CCCCC5
InChI	InChI	1.06	InChI=1S/C29H40N4O6/c1-36-24-17-21-18-25(27(24)37-2)38-16-14-32-19-22(30-31-32)11-8-15-39-29(35)23-12-6-7-13-33(23)28(34)26(21)20-9-4-3-5-10-20/h17-20,23,26H,3-16H2,1-2H3/t23-,26-/m0/s1
InChIKey	InChI	1.06	FTHNNQPRXNQXHW-OZXSUGGESA-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.