SEQ2FUN

BioLiP

PDB CCD ID: U1N
Number of entries in BioLiP: 2
Chemical formula: C19 H21 F N2 O2
InChI: InChI=1S/C19H21FN2O2/c1-13(2-3-14-4-6-16(7-5-14)19(21)24)22-12-18(23)15-8-10-17(20)11-9-15/h4-11,13,22H,2-3,12H2,1H3,(H2,21,24)/t13-/m1/s1
InChIKey: OIWWNWQZJJKBTR-CYBMUJFWSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341C[CH](CCc1ccc(cc1)C(N)=O)NCC(=O)c2ccc(F)cc2
CACTVS 3.341C[C@H](CCc1ccc(cc1)C(N)=O)NCC(=O)c2ccc(F)cc2
OpenEye OEToolkits 1.5.0CC(CCc1ccc(cc1)C(=O)N)NCC(=O)c2ccc(cc2)F
OpenEye OEToolkits 1.5.0C[C@H](CCc1ccc(cc1)C(=O)N)NCC(=O)c2ccc(cc2)F
ACDLabs 10.04O=C(c1ccc(F)cc1)CNC(C)CCc2ccc(C(=O)N)cc2
Name:4-[(3R)-3-{[2-(4-FLUOROPHENYL)-2-OXOETHYL]AMINO}BUTYL]BENZAMIDE
ChEMBL: CHEMBL218289
DrugBank: DB08672
ZINC: ZINC000014958614
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).