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BioLiP

PDB CCD ID: OGF
Number of entries in BioLiP: 1
Chemical formula: C21 H20 N6 O2 S
InChI: InChI=1S/C21H20N6O2S/c1-22-21(29)23-16-6-8-17(9-7-16)26(12-15-10-11-30-14-15)20(28)13-27-19-5-3-2-4-18(19)24-25-27/h2-11,14H,12-13H2,1H3,(H2,22,23,29)
InChIKey: VEPQAUCCEYXBOH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CNC(=O)Nc1ccc(cc1)N(Cc2cscc2)C(=O)Cn3nnc4ccccc34
ACDLabs 12.01O=C(Cn1nnc2ccccc21)N(Cc1ccsc1)c1ccc(NC(=O)NC)cc1
OpenEye OEToolkits 2.0.7CNC(=O)Nc1ccc(cc1)N(Cc2ccsc2)C(=O)Cn3c4ccccc4nn3
Name:2-(1H-benzotriazol-1-yl)-N-[4-(methylcarbamamido)phenyl]-N-[(thiophen-3-yl)methyl]acetamide
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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