A1BEJ

(4P)-4-{1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-1H-imidazo[4,5-c]quinolin-7-yl}naphthalen-2-ol

Created:	2024-10-29
Last modified:	2025-01-22

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1 entries where A1BEJ is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	67
Chiral Atom Count	3
Bond Count	74
Aromatic Bond Count	26

2D diagram of A1BEJ

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Chemical Component Summary
Name	(4P)-4-{1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-1H-imidazo[4,5-c]quinolin-7-yl}naphthalen-2-ol
Systematic Name (OpenEye OEToolkits)	4-[1-[(1~{R},4~{R},5~{S})-2-azabicyclo[2.1.1]hexan-5-yl]-8-chloranyl-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoranyl-imidazo[4,5-c]quinolin-7-yl]naphthalen-2-ol
Formula	C₃₀ H₂₈ Cl F N₆ O
Molecular Weight	543.034
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Oc1cc2ccccc2c(c1)c1c(F)c2nc(c3ncn(C4C5CC4NC5)c3c2cc1Cl)N1CC(C1)N(C)C
SMILES	CACTVS	3.385	CN(C)[CH]1CN(C1)c2nc3c(F)c(c(Cl)cc3c4n(cnc24)[CH]5[CH]6CN[CH]5C6)c7cc(O)cc8ccccc78
SMILES	OpenEye OEToolkits	3.1.0.0	CN(C)C1CN(C1)c2c3c(c4cc(c(c(c4n2)F)c5cc(cc6c5cccc6)O)Cl)n(cn3)C7C8CC7NC8
Canonical SMILES	CACTVS	3.385	CN(C)[C@@H]1CN(C1)c2nc3c(F)c(c(Cl)cc3c4n(cnc24)[C@H]5[C@H]6CN[C@@H]5C6)c7cc(O)cc8ccccc78
Canonical SMILES	OpenEye OEToolkits	3.1.0.0	CN(C)C1CN(C1)c2c3c(c4cc(c(c(c4n2)F)c5cc(cc6c5cccc6)O)Cl)n(cn3)[C@H]7[C@@H]8C[C@H]7NC8
InChI	InChI	1.06	InChI=1S/C30H28ClFN6O/c1-36(2)17-12-37(13-17)30-27-29(38(14-34-27)28-16-8-23(28)33-11-16)21-10-22(31)24(25(32)26(21)35-30)20-9-18(39)7-15-5-3-4-6-19(15)20/h3-7,9-10,14,16-17,23,28,33,39H,8,11-13H2,1-2H3/t16-,23-,28+/m1/s1
InChIKey	InChI	1.06	OAOCNUDAFDIMDI-VXOHWXBUSA-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.