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BioLiP Library

PDB CCD ID: A1D83
Number of entries in BioLiP: 1
Chemical formula: C20 H19 N3 O2
InChI: InChI=1S/C20H19N3O2/c1-11-3-4-17(24)12(2)18(11)15-9-14(13-5-7-23-8-6-13)10-16(19(15)21)20(22)25/h3-10,24H,21H2,1-2H3,(H2,22,25)
InChIKey: WMCIJTOVEOXHKF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1ccc(O)c(C)c1c2cc(cc(C(N)=O)c2N)c3ccncc3
OpenEye OEToolkits 2.0.7Cc1ccc(c(c1c2cc(cc(c2N)C(=O)N)c3ccncc3)C)O
Name:2-azanyl-3-(2,6-dimethyl-3-oxidanyl-phenyl)-5-pyridin-4-yl-benzamide
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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