SEQ2FUN

BioLiP

PDB CCD ID: H1C
Number of entries in BioLiP: 1
Chemical formula: C13 H17 N3 O2
InChI: InChI=1S/C13H17N3O2/c1-3-4-5-9-6-7-10-11(8-9)15-12(14-10)16-13(17)18-2/h6-8H,3-5H2,1-2H3,(H2,14,15,16,17)
InChIKey: YRWLZFXJFBZBEY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCCCc1ccc2[nH]c(NC(=O)OC)nc2c1
OpenEye OEToolkits 2.0.7CCCCc1ccc2c(c1)nc([nH]2)NC(=O)OC
Name:methyl ~{N}-(5-butyl-1~{H}-benzimidazol-2-yl)carbamate
ChEMBL: CHEMBL528271
ZINC: ZINC000005424253
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).