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BioLiP

PDB CCD ID: OFX
Number of entries in BioLiP: 1
Chemical formula: C20 H21 N7 O
InChI: InChI=1S/C20H21N7O/c1-25(2)16-7-9-17(10-8-16)26(13-15-11-12-21-22-15)20(28)14-27-19-6-4-3-5-18(19)23-24-27/h3-12H,13-14H2,1-2H3,(H,21,22)
InChIKey: NAUKDTRKBNSCDS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(Cn1nnc2ccccc21)N(Cc1ccn[NH]1)c1ccc(cc1)N(C)C
CACTVS 3.385CN(C)c1ccc(cc1)N(Cc2[nH]ncc2)C(=O)Cn3nnc4ccccc34
OpenEye OEToolkits 2.0.7CN(C)c1ccc(cc1)N(Cc2ccn[nH]2)C(=O)Cn3c4ccccc4nn3
Name:2-(1H-benzotriazol-1-yl)-N-[4-(dimethylamino)phenyl]-N-[(1H-pyrazol-5-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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