SEQ2FUN

BioLiP

PDB CCD ID: RF0
Number of entries in BioLiP: 1
Chemical formula: C16 H17 F N4 O3
InChI: InChI=1S/C16H17FN4O3/c1-23-13-6-21(5-10(7-22)24-13)16-14-11-3-2-9(17)4-12(11)20-15(14)18-8-19-16/h2-4,8,10,13,22H,5-7H2,1H3,(H,18,19,20)/t10-,13-/m0/s1
InChIKey: BXWPLXGLKXAQCW-GWCFXTLKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CO[C@@H]1CN(C[C@H](O1)CO)c2c3c4ccc(cc4[nH]c3ncn2)F
CACTVS 3.385CO[C@@H]1CN(C[C@@H](CO)O1)c2ncnc3[nH]c4cc(F)ccc4c23
CACTVS 3.385CO[CH]1CN(C[CH](CO)O1)c2ncnc3[nH]c4cc(F)ccc4c23
ACDLabs 12.01COC1CN(CC(CO)O1)c1ncnc2[NH]c3cc(F)ccc3c12
OpenEye OEToolkits 2.0.7COC1CN(CC(O1)CO)c2c3c4ccc(cc4[nH]c3ncn2)F
Name:[(2S,6S)-4-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-6-methoxymorpholin-2-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).