SEQ2FUN

BioLiP

PDB CCD ID: R0A
Number of entries in BioLiP: 1
Chemical formula: C19 H19 F N4 O3
InChI: InChI=1S/C19H19FN4O3/c20-11-2-3-13-14(6-11)23-17-16(13)18(22-10-21-17)24-8-12(7-15(25)26)27-19(9-24)4-1-5-19/h2-3,6,10,12H,1,4-5,7-9H2,(H,25,26)(H,21,22,23)/t12-/m0/s1
InChIKey: HVBAXYAKMOCXCC-LBPRGKRZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc2c(cc1F)[nH]c3c2c(ncn3)N4CC(OC5(C4)CCC5)CC(=O)O
CACTVS 3.385OC(=O)C[CH]1CN(CC2(CCC2)O1)c3ncnc4[nH]c5cc(F)ccc5c34
ACDLabs 12.01Fc1ccc2c3c([NH]c2c1)ncnc3N1CC2(CCC2)OC(C1)CC(=O)O
OpenEye OEToolkits 2.0.7c1cc2c(cc1F)[nH]c3c2c(ncn3)N4C[C@@H](OC5(C4)CCC5)CC(=O)O
CACTVS 3.385OC(=O)C[C@H]1CN(CC2(CCC2)O1)c3ncnc4[nH]c5cc(F)ccc5c34
Name:[(6S)-8-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-5-oxa-8-azaspiro[3.5]nonan-6-yl]acetic 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).