SEQ2FUN

BioLiP

PDB CCD ID: OGH
Number of entries in BioLiP: 2
Chemical formula: C21 H21 F N8 O
InChI: InChI=1S/C21H21FN8O/c1-9-25-5-11(6-26-9)31-21-28-19-16(12-3-10(22)4-15(24-2)18(12)27-19)20(29-21)30-7-13-14(8-30)17(13)23/h3-6,13-14,17,24H,7-8,23H2,1-2H3,(H,27,28,29)/t13-,14+,17+
InChIKey: GOOKXTQTAFDVNH-HALDLXJZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CNc1cc(F)cc2c1[nH]c3nc(Oc4cnc(C)nc4)nc(N5C[CH]6C(N)[CH]6C5)c23
OpenEye OEToolkits 2.0.7Cc1ncc(cn1)Oc2nc3c(c4cc(cc(c4[nH]3)NC)F)c(n2)N5CC6C(C5)C6N
CACTVS 3.385CNc1cc(F)cc2c1[nH]c3nc(Oc4cnc(C)nc4)nc(N5C[C@H]6C(N)[C@H]6C5)c23
OpenEye OEToolkits 2.0.7Cc1ncc(cn1)Oc2nc3c(c4cc(cc(c4[nH]3)NC)F)c(n2)N5C[C@@H]6[C@H](C5)C6N
Name:4-[(1~{S},5~{R})-6-azanyl-3-azabicyclo[3.1.0]hexan-3-yl]-6-fluoranyl-~{N}-methyl-2-(2-methylpyrimidin-5-yl)oxy-9~{H}-pyrimido[4,5-b]indol-8-amine
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).