SEQ2FUN

BioLiP

PDB CCD ID: 0SV
Number of entries in BioLiP: 1
Chemical formula: C20 H30 N4 O2
InChI: InChI=1S/C20H30N4O2/c1-15-8-10-16(11-9-15)24-18(14-17(23-24)20(2,3)4)22-19(26)21-12-6-5-7-13-25/h8-11,14,25H,5-7,12-13H2,1-4H3,(H2,21,22,26)
InChIKey: KYUWRMMQYZFHGQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(NCCCCCO)Nc2cc(nn2c1ccc(cc1)C)C(C)(C)C
CACTVS 3.370Cc1ccc(cc1)n2nc(cc2NC(=O)NCCCCCO)C(C)(C)C
OpenEye OEToolkits 1.7.6Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)NCCCCCO
Name:1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-(5-hydroxypentyl)urea
ZINC: ZINC000095921130
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).