SEQ2FUN

BioLiP

PDB CCD ID: A1BGV
Number of entries in BioLiP: 1
Chemical formula: C16 H18 N6 O2
InChI: InChI=1S/C16H18N6O2/c1-8(2)19-16-21-11-4-3-9(5-12(11)22-16)15(24)20-10-6-13(14(17)23)18-7-10/h3-8,18H,1-2H3,(H2,17,23)(H,20,24)(H2,19,21,22)
InChIKey: NNDZQUVYMKFTSR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0CC(C)Nc1[nH]c2cc(ccc2n1)C(=O)Nc3cc([nH]c3)C(=O)N
ACDLabs 14.52NC(=O)c1cc(c[NH]1)NC(=O)c1ccc2nc(NC(C)C)[NH]c2c1
CACTVS 3.385CC(C)Nc1[nH]c2cc(ccc2n1)C(=O)Nc3c[nH]c(c3)C(N)=O
Name:N-(5-carbamoyl-1H-pyrrol-3-yl)-2-[(propan-2-yl)amino]-1H-1,3-benzimidazole-6-carboxamide
ChEMBL: CHEMBL5607222
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).