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BioLiP Library

PDB CCD ID: DKR
Number of entries in BioLiP: 1
Chemical formula: C13 H14 N2 O
InChI: InChI=1S/C13H14N2O/c1-10-4-6-11(7-5-10)9-15-13(16)12-3-2-8-14-12/h2-8,14H,9H2,1H3,(H,15,16)
InChIKey: QNGNTDZXTCCSEP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1ccc(cc1)CNC(=O)c2ccc[nH]2
CACTVS 3.385Cc1ccc(CNC(=O)c2[nH]ccc2)cc1
Name:N-[(4-methylphenyl)methyl]-1H-pyrrole-2-carboxamide
ChEMBL: CHEMBL1533032
ZINC: ZINC000001404028
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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