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SummaryGeometryRelated PDB entries

A1BEJ

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
Formula:C30 H28 Cl F N6 O
Formal charge:0
Formula weight:543.034 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs14.52(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
OpenEye OEToolkits3.1.0.04-[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

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs14.52Oc1cc2ccccc2c(c1)c1c(F)c2nc(c3ncn(C4C5CC4NC5)c3c2cc1Cl)N1CC(C1)N(C)C
InChIInChI1.06InChI=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
InChIKeyInChI1.06OAOCNUDAFDIMDI-VXOHWXBUSA-N
SMILES_CANONICALCACTVS3.385CN(C)[C@@H]1CN(C1)c2nc3c(F)c(c(Cl)cc3c4n(cnc24)[C@H]5[C@H]6CN[C@@H]5C6)c7cc(O)cc8ccccc78
SMILESCACTVS3.385CN(C)[CH]1CN(C1)c2nc3c(F)c(c(Cl)cc3c4n(cnc24)[CH]5[CH]6CN[CH]5C6)c7cc(O)cc8ccccc78
SMILES_CANONICALOpenEye OEToolkits3.1.0.0CN(C)C1CN(C1)c2c3c(c4cc(c(c(c4n2)F)c5cc(cc6c5cccc6)O)Cl)n(cn3)[C@H]7[C@@H]8C[C@H]7NC8
SMILESOpenEye OEToolkits3.1.0.0CN(C)C1CN(C1)c2c3c(c4cc(c(c(c4n2)F)c5cc(cc6c5cccc6)O)Cl)n(cn3)C7C8CC7NC8

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PDB entries from 2026-02-11

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