SEQ2FUN

BioLiP

PDB CCD ID: 53Z
Number of entries in BioLiP: 1
Chemical formula: C14 H20 N4 O2
InChI: InChI=1S/C14H20N4O2/c15-12-5-3-11(4-6-12)9-16-14(20)17-10-13(19)18-7-1-2-8-18/h3-6H,1-2,7-10,15H2,(H2,16,17,20)
InChIKey: QDOWQYVYSCTSGP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370Nc1ccc(CNC(=O)NCC(=O)N2CCCC2)cc1
ACDLabs 12.01O=C(N1CCCC1)CNC(=O)NCc2ccc(N)cc2
OpenEye OEToolkits 1.7.6c1cc(ccc1CNC(=O)NCC(=O)N2CCCC2)N
Name:1-(4-aminobenzyl)-3-[2-oxo-2-(pyrrolidin-1-yl)ethyl]urea
ChEMBL: CHEMBL3797905
ZINC: ZINC000098208504
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).