SEQ2FUN

BioLiP

PDB CCD ID: RDU
Number of entries in BioLiP: 1
Chemical formula: C18 H19 F N4 O2
InChI: InChI=1S/C18H19FN4O2/c19-11-2-3-13-14(6-11)22-16-15(13)17(21-10-20-16)23-7-12(8-24)25-18(9-23)4-1-5-18/h2-3,6,10,12,24H,1,4-5,7-9H2,(H,20,21,22)/t12-/m1/s1
InChIKey: LYLUBGOVYDDPIC-GFCCVEGCSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC[CH]1CN(CC2(CCC2)O1)c3ncnc4[nH]c5cc(F)ccc5c34
ACDLabs 12.01Fc1ccc2c3c([NH]c2c1)ncnc3N1CC2(CCC2)OC(C1)CO
OpenEye OEToolkits 2.0.7c1cc2c(cc1F)[nH]c3c2c(ncn3)N4C[C@@H](OC5(C4)CCC5)CO
OpenEye OEToolkits 2.0.7c1cc2c(cc1F)[nH]c3c2c(ncn3)N4CC(OC5(C4)CCC5)CO
CACTVS 3.385OC[C@H]1CN(CC2(CCC2)O1)c3ncnc4[nH]c5cc(F)ccc5c34
Name:[(6R)-8-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-5-oxa-8-azaspiro[3.5]nonan-6-yl]methanol
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).