SEQ2FUN

BioLiP

PDB CCD ID: RG5
Number of entries in BioLiP: 1
Chemical formula: C15 H13 F N8 O
InChI: InChI=1S/C15H13FN8O/c16-8-1-2-9-10(5-8)19-14-12(9)15(18-7-17-14)24-3-4-25-11(6-24)13-20-22-23-21-13/h1-2,5,7,11H,3-4,6H2,(H,17,18,19)(H,20,21,22,23)/t11-/m1/s1
InChIKey: BPQSGQBVNCJOKS-LLVKDONJSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Fc1ccc2c3c(ncnc3[NH]c2c1)N1CC(OCC1)c1nnn[NH]1
CACTVS 3.385Fc1ccc2c([nH]c3ncnc(N4CCO[CH](C4)c5[nH]nnn5)c23)c1
OpenEye OEToolkits 2.0.7c1cc2c(cc1F)[nH]c3c2c(ncn3)N4CCO[C@H](C4)c5[nH]nnn5
OpenEye OEToolkits 2.0.7c1cc2c(cc1F)[nH]c3c2c(ncn3)N4CCOC(C4)c5[nH]nnn5
CACTVS 3.385Fc1ccc2c([nH]c3ncnc(N4CCO[C@H](C4)c5[nH]nnn5)c23)c1
Name:7-fluoro-4-[(2R)-2-(1H-tetrazol-5-yl)morpholin-4-yl]-9H-pyrimido[4,5-b]indole
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).