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BioLiP

PDB CCD ID: 4F4
Number of entries in BioLiP: 2
Chemical formula: C24 H19 N5 O2 S2
InChI: InChI=1S/C24H19N5O2S2/c30-23(15-29-21-5-2-1-4-20(21)26-27-29)28(14-17-11-13-32-16-17)19-9-7-18(8-10-19)25-24(31)22-6-3-12-33-22/h1-13,16H,14-15H2,(H,25,31)
InChIKey: HQQZSZFMWLZVJI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c2(ccc(NC(=O)c1cccs1)cc2)N(C(=O)Cn4c3c(cccc3)nn4)Cc5cscc5
OpenEye OEToolkits 1.9.2c1ccc2c(c1)nnn2CC(=O)N(Cc3ccsc3)c4ccc(cc4)NC(=O)c5cccs5
CACTVS 3.385O=C(Cn1nnc2ccccc12)N(Cc3cscc3)c4ccc(NC(=O)c5sccc5)cc4
Name:N-{4-[(1H-benzotriazol-1-ylacetyl)(thiophen-3-ylmethyl)amino]phenyl}thiophene-2-carboxamide
ChEMBL: CHEMBL3605584
ZINC: ZINC000142023201
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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