SEQ2FUN

BioLiP

PDB CCD ID: A1A5Y
Number of entries in BioLiP: 1
Chemical formula: C20 H23 F N2 O4
InChI: InChI=1S/C20H23FN2O4/c21-15-10-16-12(3-4-17(24)22-16)9-14(15)18(25)23-11-13(19(26)27)5-8-20(23)6-1-2-7-20/h9-10,13H,1-8,11H2,(H,22,24)(H,26,27)/t13-/m1/s1
InChIKey: AFASOUBUNOHZTJ-CYBMUJFWSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)[CH]1CCC2(CCCC2)N(C1)C(=O)c3cc4CCC(=O)Nc4cc3F
OpenEye OEToolkits 3.1.0.0c1c2c(cc(c1C(=O)N3CC(CCC34CCCC4)C(=O)O)F)NC(=O)CC2
ACDLabs 14.52O=C1CCc2cc(c(F)cc2N1)C(=O)N1CC(CCC21CCCC2)C(=O)O
OpenEye OEToolkits 3.1.0.0c1c2c(cc(c1C(=O)N3C[C@@H](CCC34CCCC4)C(=O)O)F)NC(=O)CC2
CACTVS 3.385OC(=O)[C@@H]1CCC2(CCCC2)N(C1)C(=O)c3cc4CCC(=O)Nc4cc3F
Name:(8R)-6-(7-fluoro-2-oxo-1,2,3,4-tetrahydroquinoline-6-carbonyl)-6-azaspiro[4.5]decane-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).