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BioLiP

PDB CCD ID: Y6D
Number of entries in BioLiP: 1
Chemical formula: C24 H19 N5 O S
InChI: InChI=1S/C24H19N5OS/c30-24(16-29-23-6-2-1-5-22(23)26-27-29)28(15-18-11-13-31-17-18)21-9-7-19(8-10-21)20-4-3-12-25-14-20/h1-14,17H,15-16H2
InChIKey: LHBIUOYHJIXRST-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O=C(Cn1nnc2ccccc12)N(Cc3cscc3)c4ccc(cc4)c5cccnc5
OpenEye OEToolkits 2.0.7c1ccc2c(c1)nnn2CC(=O)N(Cc3ccsc3)c4ccc(cc4)c5cccnc5
Name:2-(benzotriazol-1-yl)-~{N}-(4-pyridin-3-ylphenyl)-~{N}-(thiophen-3-ylmethyl)ethanamide
ChEMBL: CHEMBL2442056
ZINC: ZINC000096940052
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).
  • 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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