A1IKK

(R,E)-2-methyl-1,2,3,5,9,10,11,12,18,19,22,23-dodecahydro-17H,21H-14,16-etheno-7,26-(metheno)[1,4]diazepino[2,3-l]pyrido[2,1-d][1]oxa[5,17]diazacycloicosine-4,8-dione

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

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1 entries where A1IKK is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	71
Chiral Atom Count	1
Bond Count	75
Aromatic Bond Count	12

2D diagram of A1IKK

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Chemical Component Summary
Name	(R,E)-2-methyl-1,2,3,5,9,10,11,12,18,19,22,23-dodecahydro-17H,21H-14,16-etheno-7,26-(metheno)[1,4]diazepino[2,3-l]pyrido[2,1-d][1]oxa[5,17]diazacycloicosine-4,8-dione
Formula	C₂₈ H₃₆ N₄ O₃
Molecular Weight	476.61
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	C[CH]1CC(=O)Nc2cc3cc(CCCCCN4CCCc5ccc(OCCCNC3=O)cc45)c2N1
SMILES	OpenEye OEToolkits	2.0.7	CC1CC(=O)Nc2cc3cc(c2N1)CCCCCN4CCCc5c4cc(cc5)OCCCNC3=O
Canonical SMILES	CACTVS	3.385	C[C@@H]1CC(=O)Nc2cc3cc(CCCCCN4CCCc5ccc(OCCCNC3=O)cc45)c2N1
Canonical SMILES	OpenEye OEToolkits	2.0.7	C[C@@H]1CC(=O)Nc2cc3cc(c2N1)CCCCCN4CCCc5c4cc(cc5)OCCCNC3=O
InChI	InChI	1.06	InChI=1S/C28H36N4O3/c1-19-15-26(33)31-24-17-22-16-21(27(24)30-19)7-3-2-4-12-32-13-5-8-20-9-10-23(18-25(20)32)35-14-6-11-29-28(22)34/h9-10,16-19,30H,2-8,11-15H2,1H3,(H,29,34)(H,31,33)/t19-/m1/s1
InChIKey	InChI	1.06	LWYJFDNVCBLIQC-LJQANCHMSA-N

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