SEQ2FUN

BioLiP

PDB CCD ID: A1BJR
Number of entries in BioLiP: 2
Chemical formula: C14 H13 F N4 O
InChI: InChI=1S/C14H13FN4O/c15-8-1-2-10-11(5-8)19-14-12(10)13(16-7-17-14)18-9-3-4-20-6-9/h1-2,5,7,9H,3-4,6H2,(H2,16,17,18,19)/t9-/m1/s1
InChIKey: DYUJVZFANVHCBM-SECBINFHSA-N
SMILES:
SoftwareSMILES
ACDLabs 14.52Fc1ccc2c3c(ncnc3[NH]c2c1)NC1CCOC1
OpenEye OEToolkits 3.1.0.0c1cc2c(cc1F)[nH]c3c2c(ncn3)NC4CCOC4
CACTVS 3.385Fc1ccc2c([nH]c3ncnc(N[CH]4CCOC4)c23)c1
CACTVS 3.385Fc1ccc2c([nH]c3ncnc(N[C@@H]4CCOC4)c23)c1
OpenEye OEToolkits 3.1.0.0c1cc2c(cc1F)[nH]c3c2c(ncn3)N[C@@H]4CCOC4
Name:7-fluoro-N-[(3R)-oxolan-3-yl]-9H-pyrimido[4,5-b]indol-4-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).