SEQ2FUN

BioLiP

PDB CCD ID: FF8
Number of entries in BioLiP: 1
Chemical formula: C22 H26 F N O4
InChI: InChI=1S/C22H26FNO4/c1-3-4-5-6-12-24-22(27)28-18-9-7-8-17(13-18)19-11-10-16(14-20(19)23)15(2)21(25)26/h7-11,13-15H,3-6,12H2,1-2H3,(H,24,27)(H,25,26)/t15-/m0/s1
InChIKey: USQOVYLRWBOSQC-HNNXBMFYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCCCCCNC(=O)Oc1cccc(c1)c2ccc(cc2F)[CH](C)C(O)=O
CACTVS 3.385CCCCCCNC(=O)Oc1cccc(c1)c2ccc(cc2F)[C@H](C)C(O)=O
OpenEye OEToolkits 2.0.6CCCCCCNC(=O)Oc1cccc(c1)c2ccc(cc2F)[C@H](C)C(=O)O
OpenEye OEToolkits 2.0.6CCCCCCNC(=O)Oc1cccc(c1)c2ccc(cc2F)C(C)C(=O)O
ACDLabs 12.01c1(c(ccc(c1)C(C(O)=O)C)c2cc(ccc2)OC(=O)NCCCCCC)F
Name:(2S)-2-{2-fluoro-3'-[(hexylcarbamoyl)oxy][1,1'-biphenyl]-4-yl}propanoic acid
ChEMBL: CHEMBL3774784
ZINC: ZINC000143640251
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).