SEQ2FUN

BioLiP

PDB CCD ID: 6S9
Number of entries in BioLiP: 1
Chemical formula: C20 H18 N6 O
InChI: InChI=1S/C20H18N6O/c1-13-9-15(7-8-21-13)19-16-12-22-18(10-17(16)25-26-19)24-20(27)23-11-14-5-3-2-4-6-14/h2-10,12H,11H2,1H3,(H,25,26)(H2,22,23,24,27)
InChIKey: XNCYRRXMFCUPKS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.5Cc1cc(ccn1)c2c3cnc(cc3[nH]n2)NC(=O)NCc4ccccc4
CACTVS 3.385Cc1cc(ccn1)c2n[nH]c3cc(NC(=O)NCc4ccccc4)ncc23
Name:1-[3-(2-methylpyridin-4-yl)-1~{H}-pyrazolo[4,3-c]pyridin-6-yl]-3-(phenylmethyl)urea
ChEMBL: CHEMBL2408788
ZINC: ZINC000096273266
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).