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BioLiP Library

PDB CCD ID: W0V
Number of entries in BioLiP: 1
Chemical formula: C12 H15 N3 O
InChI: InChI=1S/C12H15N3O/c1-8(2)12(16)13-7-11-14-9-5-3-4-6-10(9)15-11/h3-6,8H,7H2,1-2H3,(H,13,16)(H,14,15)
InChIKey: KBFKODIOYYFXAF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01n1c(CNC(=O)C(C)C)nc2c1cccc2
CACTVS 3.385
OpenEye OEToolkits 2.0.7		CC(C)C(=O)NCc1[nH]c2ccccc2n1
Name:N-[(1H-benzimidazol-2-yl)methyl]-2-methylpropanamide
ZINC: ZINC000000549915
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • 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).

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