A1INW

2-cyclohexyl-18,19-dimethoxy-13-methyl-11,17-dioxa-4-aza-1lambda5,18lambda5-diphospha-1,15-distannatetracyclo[13.4.0.04,9.016,20]nonadecane-3,10-quinone

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

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1 entries where A1INW 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 A1INW

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Chemical Component Summary
Name	2-cyclohexyl-18,19-dimethoxy-13-methyl-11,17-dioxa-4-aza-1lambda5,18lambda5-diphospha-1,15-distannatetracyclo[13.4.0.04,9.016,20]nonadecane-3,10-quinone
Formula	C₃₁ H₄₄ N₄ O₆
Molecular Weight	568.704
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	COc1cc2cc(OCCCn3cc(C[CH](C)COC(=O)[CH]4CCCCN4C(=O)[CH]2C5CCCCC5)nn3)c1OC
SMILES	OpenEye OEToolkits	2.0.7	CC1Cc2cn(nn2)CCCOc3cc(cc(c3OC)OC)C(C(=O)N4CCCCC4C(=O)OC1)C5CCCCC5
Canonical SMILES	CACTVS	3.385	COc1cc2cc(OCCCn3cc(C[C@H](C)COC(=O)[C@@H]4CCCCN4C(=O)[C@H]2C5CCCCC5)nn3)c1OC
Canonical SMILES	OpenEye OEToolkits	2.0.7	C[C@H]1Cc2cn(nn2)CCCOc3cc(cc(c3OC)OC)[C@@H](C(=O)N4CCCC[C@H]4C(=O)OC1)C5CCCCC5
InChI	InChI	1.06	InChI=1S/C31H44N4O6/c1-21-16-24-19-34(33-32-24)13-9-15-40-27-18-23(17-26(38-2)29(27)39-3)28(22-10-5-4-6-11-22)30(36)35-14-8-7-12-25(35)31(37)41-20-21/h17-19,21-22,25,28H,4-16,20H2,1-3H3/t21-,25-,28-/m0/s1
InChIKey	InChI	1.06	XNYXIOZDJFQUQO-QLADTWODSA-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.