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BioLiP

PDB CCD ID: Y6G
Number of entries in BioLiP: 3
Chemical formula: C22 H18 N6 O S
InChI: InChI=1S/C22H18N6OS/c29-22(13-28-21-4-2-1-3-19(21)25-26-28)27(12-16-9-10-30-14-16)18-7-5-17(6-8-18)20-11-23-15-24-20/h1-11,14-15H,12-13H2,(H,23,24)
InChIKey: XZJQABWECIWHRU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc2c(c1)nnn2CC(=O)N(Cc3ccsc3)c4ccc(cc4)c5c[nH]cn5
CACTVS 3.385O=C(Cn1nnc2ccccc12)N(Cc3cscc3)c4ccc(cc4)c5c[nH]cn5
Name:2-(benzotriazol-1-yl)-~{N}-[4-(1~{H}-imidazol-4-yl)phenyl]-~{N}-(thiophen-3-ylmethyl)ethanamide
ChEMBL: CHEMBL5092107
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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