SEQ2FUN

BioLiP

PDB CCD ID: F6T
Number of entries in BioLiP: 3
Chemical formula: C18 H17 F2 N3 O2
InChI: InChI=1S/C18H17F2N3O2/c1-10(17-12(19)3-2-4-13(17)20)7-16(24)21-9-11-5-6-14-15(8-11)23-18(25)22-14/h2-6,8,10H,7,9H2,1H3,(H,21,24)(H2,22,23,25)/t10-/m0/s1
InChIKey: VDLFVZUKOKPJRH-JTQLQIEISA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6C[C@@H](CC(=O)NCc1ccc2c(c1)NC(=O)N2)c3c(cccc3F)F
CACTVS 3.385C[C@@H](CC(=O)NCc1ccc2NC(=O)Nc2c1)c3c(F)cccc3F
CACTVS 3.385C[CH](CC(=O)NCc1ccc2NC(=O)Nc2c1)c3c(F)cccc3F
OpenEye OEToolkits 2.0.6CC(CC(=O)NCc1ccc2c(c1)NC(=O)N2)c3c(cccc3F)F
Name:(3~{S})-3-[2,6-bis(fluoranyl)phenyl]-~{N}-[(2-oxidanylidene-1,3-dihydrobenzimidazol-5-yl)methyl]butanamide
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).