A1INU

3-cyclohexyl-19,20-dimethoxy-17-methyl-11,15-dioxa-1-aza-1lambda5-polona-1,18-distannapentacyclo[15.7.0.01,10.010,10.011,16]eicosane-2,12-quinone

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

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1 entries where A1INU is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	85
Chiral Atom Count	3
Bond Count	89
Aromatic Bond Count	11

2D diagram of A1INU

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Chemical Component Summary
Name	3-cyclohexyl-19,20-dimethoxy-17-methyl-11,15-dioxa-1-aza-1lambda5-polona-1,18-distannapentacyclo[15.7.0.01,10.010,10.011,16]eicosane-2,12-quinone
Formula	C₃₁ H₄₄ N₄ O₆
Molecular Weight	568.704
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	COc1cc2cc(OC[CH](C)Cn3cc(CCCOC(=O)[CH]4CCCCN4C(=O)[CH]2C5CCCCC5)nn3)c1OC
SMILES	OpenEye OEToolkits	2.0.7	CC1Cn2cc(nn2)CCCOC(=O)C3CCCCN3C(=O)C(c4cc(c(c(c4)OC)OC)OC1)C5CCCCC5
Canonical SMILES	CACTVS	3.385	COc1cc2cc(OC[C@H](C)Cn3cc(CCCOC(=O)[C@@H]4CCCCN4C(=O)[C@H]2C5CCCCC5)nn3)c1OC
Canonical SMILES	OpenEye OEToolkits	2.0.7	C[C@@H]1Cn2cc(nn2)CCCOC(=O)[C@@H]3CCCCN3C(=O)[C@H](c4cc(c(c(c4)OC)OC)OC1)C5CCCCC5
InChI	InChI	1.06	InChI=1S/C31H44N4O6/c1-21-18-34-19-24(32-33-34)12-9-15-40-31(37)25-13-7-8-14-35(25)30(36)28(22-10-5-4-6-11-22)23-16-26(38-2)29(39-3)27(17-23)41-20-21/h16-17,19,21-22,25,28H,4-15,18,20H2,1-3H3/t21-,25+,28+/m1/s1
InChIKey	InChI	1.06	VVJDGLCOUGEKPB-ZNFSXRAMSA-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.