SEQ2FUN

BioLiP

PDB CCD ID: USS
Number of entries in BioLiP: 1
Chemical formula: C22 H22 F N3 O2
InChI: InChI=1S/C22H22FN3O2/c23-17-9-7-16(8-10-17)21(27)6-3-13-25-14-11-18(12-15-25)26-20-5-2-1-4-19(20)24-22(26)28/h1-2,4-5,7-11H,3,6,12-15H2,(H,24,28)
InChIKey: RMEDXOLNCUSCGS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Fc4ccc(C(=O)CCCN1CC=C(CC1)N2C(Nc3c2cccc3)=O)cc4
CACTVS 3.385Fc1ccc(cc1)C(=O)CCCN2CCC(=CC2)N3C(=O)Nc4ccccc34
OpenEye OEToolkits 2.0.7c1ccc2c(c1)NC(=O)N2C3=CCN(CC3)CCCC(=O)c4ccc(cc4)F
Name:3-[1-[4-(4-fluorophenyl)-4-oxidanylidene-butyl]-2,3,4,5-tetrahydropyridin-4-yl]-1~{H}-benzimidazol-2-one;
droperidol
ChEMBL: CHEMBL1108
DrugBank: DB00450
ZINC: ZINC000019796080
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).