SEQ2FUN

BioLiP

PDB CCD ID: AAI
Number of entries in BioLiP: 1
Chemical formula: C16 H22 N4 O
InChI: InChI=1S/C16H22N4O/c1-2-8-20-9-6-11(7-10-20)16-18-13-5-3-4-12(15(17)21)14(13)19-16/h3-5,11H,2,6-10H2,1H3,(H2,17,21)(H,18,19)
InChIKey: KXSIHXHEHABEJX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCCN1CCC(CC1)c2[nH]c3c(cccc3n2)C(=O)N
ACDLabs 10.04O=C(N)c1cccc2nc(nc12)C3CCN(CCC)CC3
CACTVS 3.341CCCN1CCC(CC1)c2[nH]c3c(cccc3C(N)=O)n2
Name:trans-4-(7-carbamoyl-1H-benzimidazol-2-yl)-1-propylpiperidinium;
2-(1-Propyl-piperidin-4-yl)-1H-benzoimidazole-4-carboxylic acid amide
ChEMBL: CHEMBL452800
DrugBank: DB07330
ZINC: ZINC000034031449
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).