SEQ2FUN

BioLiP

PDB CCD ID: W0A
Number of entries in BioLiP: 4
Chemical formula: C12 H15 N3 O
InChI: InChI=1S/C12H15N3O/c1-2-5-12(16)13-8-11-14-9-6-3-4-7-10(9)15-11/h3-4,6-7H,2,5,8H2,1H3,(H,13,16)(H,14,15)
InChIKey: MXDONONSXPZRMO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01n1c(CNC(=O)CCC)nc2c1cccc2
CACTVS 3.385
OpenEye OEToolkits 2.0.7		CCCC(=O)NCc1[nH]c2ccccc2n1
Name:N-[(1H-benzimidazol-2-yl)methyl]butanamide
ZINC: ZINC000000200671
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).