SEQ2FUN

BioLiP

PDB CCD ID: 4F3
Number of entries in BioLiP: 0
Chemical formula: C17 H19 F N4 O4
InChI: InChI=1S/C17H19FN4O4/c1-8(23)15(19)16-21-12(17(26)22(16)7-13(24)25)5-9-6-20-11-4-2-3-10(18)14(9)11/h2-4,6,8,15,20,23,26H,5,7,19H2,1H3,(H,24,25)/t8-,15-/m0/s1
InChIKey: AYMRQIHECFEMIQ-AYVTZFPOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0C[C@@H]([C@@H](c1nc(c(n1CC(=O)O)O)Cc2c[nH]c3c2c(ccc3)F)N)O
CACTVS 3.341C[CH](O)[CH](N)c1nc(Cc2c[nH]c3cccc(F)c23)c(O)n1CC(O)=O
OpenEye OEToolkits 1.5.0CC(C(c1nc(c(n1CC(=O)O)O)Cc2c[nH]c3c2c(ccc3)F)N)O
CACTVS 3.341C[C@H](O)[C@H](N)c1nc(Cc2c[nH]c3cccc(F)c23)c(O)n1CC(O)=O
ACDLabs 10.04O=C(O)Cn1c(O)c(nc1C(N)C(O)C)Cc3c2c(F)cccc2nc3
Name:[2-(1-AMINO-2-HYDROXY-PROPYL)-4-(4-FLUORO-1H-INDOL-3-YLMETHYL)-5-HYDROXY-IMIDAZOL-1-YL]-ACETIC ACID
DrugBank: DB01674
ZINC: ZINC000103526973
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).