SEQ2FUN

BioLiP

PDB CCD ID: A1BRH
Number of entries in BioLiP: 1
Chemical formula: C13 H13 N5 O
InChI: InChI=1S/C13H13N5O/c1-18-11-5-3-2-4-10(11)12(17-18)13(19)15-7-9-6-14-8-16-9/h2-6,8H,7H2,1H3,(H,14,16)(H,15,19)
InChIKey: FWZMGOFFERWMMX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 14.52O=C(NCc1c[NH]cn1)c1nn(C)c2ccccc21
CACTVS 3.385Cn1nc(C(=O)NCc2c[nH]cn2)c3ccccc13
OpenEye OEToolkits 3.1.0.0Cn1c2ccccc2c(n1)C(=O)NCc3c[nH]cn3
Name:N-[(1H-imidazol-4-yl)methyl]-1-methyl-1H-indazole-3-carboxamide
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).