A1BEI

methyl 3-[(7M)-1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-8-(2-cyanoethyl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-1H-imidazo[4,5-c]quinolin-2-yl]propanoate

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

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1 entries where A1BEI is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	86
Chiral Atom Count	3
Bond Count	93
Aromatic Bond Count	26

2D diagram of A1BEI

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Chemical Component Summary
Name	methyl 3-[(7M)-1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-8-(2-cyanoethyl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-1H-imidazo[4,5-c]quinolin-2-yl]propanoate
Systematic Name (OpenEye OEToolkits)	methyl 3-[1-[(1~{R},4~{R},5~{S})-2-azabicyclo[2.1.1]hexan-5-yl]-8-(2-cyanoethyl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoranyl-7-(3-oxidanylnaphthalen-1-yl)imidazo[4,5-c]quinolin-2-yl]propanoate
Formula	C₃₇ H₃₈ F N₇ O₃
Molecular Weight	647.741
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	CN(C)C1CN(C1)c1nc2c(F)c(c3cc(O)cc4ccccc43)c(CCC#N)cc2c2c1nc(CCC(=O)OC)n2C1C2CC1NC2
SMILES	CACTVS	3.385	COC(=O)CCc1nc2c(nc3c(F)c(c(CCC#N)cc3c2n1[CH]4[CH]5CN[CH]4C5)c6cc(O)cc7ccccc67)N8C[CH](C8)N(C)C
SMILES	OpenEye OEToolkits	3.1.0.0	CN(C)C1CN(C1)c2c3c(c4cc(c(c(c4n2)F)c5cc(cc6c5cccc6)O)CCC#N)n(c(n3)CCC(=O)OC)C7C8CC7NC8
Canonical SMILES	CACTVS	3.385	COC(=O)CCc1nc2c(nc3c(F)c(c(CCC#N)cc3c2n1[C@H]4[C@H]5CN[C@@H]4C5)c6cc(O)cc7ccccc67)N8C[C@H](C8)N(C)C
Canonical SMILES	OpenEye OEToolkits	3.1.0.0	CN(C)C1CN(C1)c2c3c(c4cc(c(c(c4n2)F)c5cc(cc6c5cccc6)O)CCC#N)n(c(n3)CCC(=O)OC)[C@H]7[C@@H]8C[C@H]7NC8
InChI	InChI	1.06	InChI=1S/C37H38FN7O3/c1-43(2)23-18-44(19-23)37-34-36(45(35-22-15-28(35)40-17-22)29(41-34)10-11-30(47)48-3)27-14-21(8-6-12-39)31(32(38)33(27)42-37)26-16-24(46)13-20-7-4-5-9-25(20)26/h4-5,7,9,13-14,16,22-23,28,35,40,46H,6,8,10-11,15,17-19H2,1-3H3/t22-,28-,35+/m1/s1
InChIKey	InChI	1.06	APCQXEIKSDWIBA-BLLMFBIISA-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.