SEQ2FUN

BioLiP

PDB CCD ID: FPB
Number of entries in BioLiP: 2
Chemical formula: C22 H26 F N3 O2
InChI: InChI=1S/C22H26FN3O2/c23-20-11-5-4-9-17(20)13-18(24)14-21(27)26-12-6-10-19(26)15-25-22(28)16-7-2-1-3-8-16/h1-5,7-9,11,18-19H,6,10,12-15,24H2,(H,25,28)/t18-,19+/m1/s1
InChIKey: ANQHSFFUNMTTRS-MOPGFXCFSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)C(=O)NC[C@@H]2CCCN2C(=O)C[C@@H](Cc3ccccc3F)N
OpenEye OEToolkits 1.5.0c1ccc(cc1)C(=O)NCC2CCCN2C(=O)CC(Cc3ccccc3F)N
CACTVS 3.341N[C@@H](CC(=O)N1CCC[C@H]1CNC(=O)c2ccccc2)Cc3ccccc3F
CACTVS 3.341N[CH](CC(=O)N1CCC[CH]1CNC(=O)c2ccccc2)Cc3ccccc3F
ACDLabs 10.04O=C(N2C(CNC(=O)c1ccccc1)CCC2)CC(N)Cc3ccccc3F
Name:N-({(2S)-1-[(3R)-3-AMINO-4-(2-FLUOROPHENYL)BUTANOYL]PYRROLIDIN-2-YL}METHYL)BENZAMIDE
ChEMBL: CHEMBL425584
DrugBank: DB07779
ZINC: ZINC000014948268
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).