SEQ2FUN

BioLiP

PDB CCD ID: RT5
Number of entries in BioLiP: 1
Chemical formula: C18 H17 F2 N5 O2
InChI: InChI=1S/C18H17F2N5O2/c19-9-2-3-10-11(6-9)22-13-12(10)14(24-16(21)23-13)25-7-17(4-1-5-17)18(20,8-25)15(26)27/h2-3,6H,1,4-5,7-8H2,(H,26,27)(H3,21,22,23,24)/t18-/m0/s1
InChIKey: CDBGIGRGQZLBAF-SFHVURJKSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(O)C1(F)CN(CC21CCC2)c1nc(N)nc2[NH]c3cc(F)ccc3c12
OpenEye OEToolkits 2.0.7c1cc2c(cc1F)[nH]c3c2c(nc(n3)N)N4C[C@@](C5(C4)CCC5)(C(=O)O)F
OpenEye OEToolkits 2.0.7c1cc2c(cc1F)[nH]c3c2c(nc(n3)N)N4CC5(CCC5)C(C4)(C(=O)O)F
CACTVS 3.385Nc1nc2[nH]c3cc(F)ccc3c2c(n1)N4CC5(CCC5)[C](F)(C4)C(O)=O
CACTVS 3.385Nc1nc2[nH]c3cc(F)ccc3c2c(n1)N4CC5(CCC5)[C@](F)(C4)C(O)=O
Name:(8S)-6-(2-amino-7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-8-fluoro-6-azaspiro[3.4]octane-8-carboxylic acid
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).