SEQ2FUN

BioLiP

PDB CCD ID: 5HI
Number of entries in BioLiP: 8
Chemical formula: C28 H34 F N3 O6
InChI: InChI=1S/C28H34FN3O6/c1-17(2)26-25(28(38)30-23(16-33)18-6-4-3-5-7-18)31-27(19-8-10-20(29)11-9-19)32(26)13-12-21(34)14-22(35)15-24(36)37/h3-11,17,21-23,33-35H,12-16H2,1-2H3,(H,30,38)(H,36,37)/t21-,22-,23-/m1/s1
InChIKey: YBLASZBVZVCRFU-DNVJHFABSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CC(C)c1n(CC[CH](O)C[CH](O)CC(O)=O)c(nc1C(=O)N[CH](CO)c2ccccc2)c3ccc(F)cc3
OpenEye OEToolkits 1.5.0CC(C)c1c(nc(n1CCC(CC(CC(=O)O)O)O)c2ccc(cc2)F)C(=O)NC(CO)c3ccccc3
ACDLabs 10.04O=C(O)CC(O)CC(O)CCn2c(c(nc2c1ccc(F)cc1)C(=O)NC(c3ccccc3)CO)C(C)C
OpenEye OEToolkits 1.5.0CC(C)c1c(nc(n1CC[C@H](C[C@H](CC(=O)O)O)O)c2ccc(cc2)F)C(=O)N[C@H](CO)c3ccccc3
CACTVS 3.341CC(C)c1n(CC[C@@H](O)C[C@@H](O)CC(O)=O)c(nc1C(=O)N[C@H](CO)c2ccccc2)c3ccc(F)cc3
Name:(3R,5R)-7-[2-(4-fluorophenyl)-4-{[(1S)-2-hydroxy-1-phenylethyl]carbamoyl}-5-(1-methylethyl)-1H-imidazol-1-yl]-3,5-dihydroxyheptanoic acid
ChEMBL: CHEMBL487631
ZINC: ZINC000024973317
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).