SEQ2FUN

BioLiP

PDB CCD ID: A1L65
Number of entries in BioLiP: 1
Chemical formula: C36 H37 F N6 O3
InChI: InChI=1S/C36H37FN6O3/c1-20-29(37)15-30-28(17-39-42-30)31(20)32-26(22-7-8-22)14-27-33(34(32)45-19-21-5-3-2-4-6-21)40-36(46-25-9-11-44-12-10-25)41-35(27)43-18-23-13-24(43)16-38-23/h2-6,14-15,17,22-25,38H,7-13,16,18-19H2,1H3,(H,39,42)/t23-,24-/m0/s1
InChIKey: UVXSJHUAILWCNQ-ZEQRLZLVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c(cc2c(c1c3c(cc4c(c3OCc5ccccc5)nc(nc4N6CC7CC6CN7)OC8CCOCC8)C9CC9)cn[nH]2)F
CACTVS 3.385Cc1c(F)cc2[nH]ncc2c1c3c(cc4c(nc(OC5CCOCC5)nc4c3OCc6ccccc6)N7C[CH]8C[CH]7CN8)C9CC9
OpenEye OEToolkits 2.0.7Cc1c(cc2c(c1c3c(cc4c(c3OCc5ccccc5)nc(nc4N6C[C@@H]7C[C@H]6CN7)OC8CCOCC8)C9CC9)cn[nH]2)F
CACTVS 3.385Cc1c(F)cc2[nH]ncc2c1c3c(cc4c(nc(OC5CCOCC5)nc4c3OCc6ccccc6)N7C[C@@H]8C[C@H]7CN8)C9CC9
Name:6-cyclopropyl-4-[(1~{S},4~{S})-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoranyl-5-methyl-1~{H}-indazol-4-yl)-2-(oxan-4-yloxy)-8-phenylmethoxy-quinazoline
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).