SEQ2FUN

BioLiP

PDB CCD ID: A1BEJ
Number of entries in BioLiP: 1
Chemical formula: C30 H28 Cl F N6 O
InChI: 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: OAOCNUDAFDIMDI-VXOHWXBUSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0CN(C)C1CN(C1)c2c3c(c4cc(c(c(c4n2)F)c5cc(cc6c5cccc6)O)Cl)n(cn3)C7C8CC7NC8
ACDLabs 14.52Oc1cc2ccccc2c(c1)c1c(F)c2nc(c3ncn(C4C5CC4NC5)c3c2cc1Cl)N1CC(C1)N(C)C
OpenEye OEToolkits 3.1.0.0CN(C)C1CN(C1)c2c3c(c4cc(c(c(c4n2)F)c5cc(cc6c5cccc6)O)Cl)n(cn3)[C@H]7[C@@H]8C[C@H]7NC8
CACTVS 3.385CN(C)[CH]1CN(C1)c2nc3c(F)c(c(Cl)cc3c4n(cnc24)[CH]5[CH]6CN[CH]5C6)c7cc(O)cc8ccccc78
CACTVS 3.385CN(C)[C@@H]1CN(C1)c2nc3c(F)c(c(Cl)cc3c4n(cnc24)[C@H]5[C@H]6CN[C@@H]5C6)c7cc(O)cc8ccccc78
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
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).