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BioLiP

PDB CCD ID: A1BEI
Number of entries in BioLiP: 1
Chemical formula: C37 H38 F N7 O3
InChI: 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: APCQXEIKSDWIBA-BLLMFBIISA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COC(=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
ACDLabs 14.52CN(C)C1CN(C1)c1nc2c(F)c(c3cc(O)cc4ccccc43)c(CCC#N)cc2c2c1nc(CCC(=O)OC)n2C1C2CC1NC2
OpenEye OEToolkits 3.1.0.0CN(C)C1CN(C1)c2c3c(c4cc(c(c(c4n2)F)c5cc(cc6c5cccc6)O)CCC#N)n(c(n3)CCC(=O)OC)C7C8CC7NC8
OpenEye OEToolkits 3.1.0.0CN(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
CACTVS 3.385COC(=O)CCc1nc2c(nc3c(F)c(c(CCC#N)cc3c2n1[CH]4[CH]5CN[CH]4C5)c6cc(O)cc7ccccc67)N8C[CH](C8)N(C)C
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
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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