SEQ2FUN

BioLiP

PDB CCD ID: 0HD
Number of entries in BioLiP: 4
Chemical formula: C16 H16 N4 O
InChI: InChI=1S/C16H16N4O/c21-16(17-9-8-12-4-2-1-3-5-12)19-14-6-7-15-13(10-14)11-18-20-15/h1-7,10-11H,8-9H2,(H,18,20)(H2,17,19,21)
InChIKey: XEZOXLSEWZHMQY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(NCCc1ccccc1)Nc2cc3c(cc2)nnc3
OpenEye OEToolkits 1.7.6c1ccc(cc1)CCNC(=O)Nc2ccc3c(c2)cn[nH]3
CACTVS 3.370O=C(NCCc1ccccc1)Nc2ccc3[nH]ncc3c2
Name:1-(1H-indazol-5-yl)-3-(2-phenylethyl)urea
ChEMBL: CHEMBL2023154
ZINC: ZINC000084635312
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).