SEQ2FUN

BioLiP

PDB CCD ID: 6EZ
Number of entries in BioLiP: 3
Chemical formula: C20 H21 F N2 O2
InChI: InChI=1S/C20H21FN2O2/c21-15-4-1-12(2-5-15)13-3-8-18(22)19(11-13)23-20(24)14-9-16-6-7-17(10-14)25-16/h1-5,8,11,14,16-17H,6-7,9-10,22H2,(H,23,24)/t14-,16-,17+
InChIKey: SBKJRDAJADZOCH-XGBSXSJOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Nc1ccc(cc1NC(=O)[C@H]2C[C@@H]3CC[C@H](C2)O3)c4ccc(F)cc4
ACDLabs 12.01c1(F)ccc(cc1)c2cc(c(cc2)N)NC(C3CC4CCC(C3)O4)=O
OpenEye OEToolkits 2.0.4c1cc(ccc1c2ccc(c(c2)NC(=O)C3CC4CCC(C3)O4)N)F
OpenEye OEToolkits 2.0.4c1cc(ccc1c2ccc(c(c2)NC(=O)C3C[C@H]4CC[C@@H](C3)O4)N)F
CACTVS 3.385Nc1ccc(cc1NC(=O)[CH]2C[CH]3CC[CH](C2)O3)c4ccc(F)cc4
Name:(3-exo)-N-(4-amino-4'-fluoro[1,1'-biphenyl]-3-yl)-8-oxabicyclo[3.2.1]octane-3-carboxamide
ChEMBL: CHEMBL3827611
ZINC: ZINC000584904847
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).