A1IKI

(4~{R})-6-[(~{E})-5-(6-methoxy-2,3-dihydro-1,4-benzoxazin-4-yl)pent-1-enyl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one

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

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1 entries where A1IKI is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	59
Chiral Atom Count	1
Bond Count	62
Aromatic Bond Count	12

2D diagram of A1IKI

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Chemical Component Summary
Name	(4~{R})-6-[(~{E})-5-(6-methoxy-2,3-dihydro-1,4-benzoxazin-4-yl)pent-1-enyl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
Systematic Name (OpenEye OEToolkits)	(4~{R})-6-[(~{E})-5-(6-methoxy-2,3-dihydro-1,4-benzoxazin-4-yl)pent-1-enyl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
Formula	C₂₄ H₂₉ N₃ O₃
Molecular Weight	407.505
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	COc1ccc2OCCN(CCCC=Cc3cccc4NC(=O)C[CH](C)Nc34)c2c1
SMILES	OpenEye OEToolkits	2.0.7	CC1CC(=O)Nc2cccc(c2N1)C=CCCCN3CCOc4c3cc(cc4)OC
Canonical SMILES	CACTVS	3.385	COc1ccc2OCCN(CCC\C=C\c3cccc4NC(=O)C[C@@H](C)Nc34)c2c1
Canonical SMILES	OpenEye OEToolkits	2.0.7	C[C@@H]1CC(=O)Nc2cccc(c2N1)/C=C/CCCN3CCOc4c3cc(cc4)OC
InChI	InChI	1.06	InChI=1S/C24H29N3O3/c1-17-15-23(28)26-20-9-6-8-18(24(20)25-17)7-4-3-5-12-27-13-14-30-22-11-10-19(29-2)16-21(22)27/h4,6-11,16-17,25H,3,5,12-15H2,1-2H3,(H,26,28)/t17-/m1/s1
InChIKey	InChI	1.06	GEUPZGDPLUFWOK-QGZVFWFLSA-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.