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BioLiP

PDB CCD ID: M0X
Number of entries in BioLiP: 1
Chemical formula: C21 H21 N5 O S
InChI: InChI=1S/C21H21N5OS/c1-24(2)17-7-9-18(10-8-17)25(13-16-11-12-28-15-16)21(27)14-26-20-6-4-3-5-19(20)22-23-26/h3-12,15H,13-14H2,1-2H3
InChIKey: UEXLZKRRYKGPRD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN(C)c1ccc(cc1)N(Cc2ccsc2)C(=O)Cn3c4ccccc4nn3
CACTVS 3.385CN(C)c1ccc(cc1)N(Cc2cscc2)C(=O)Cn3nnc4ccccc34
ACDLabs 12.01O=C(Cn1nnc2ccccc21)N(Cc1ccsc1)c1ccc(cc1)N(C)C
Name:2-(1H-benzotriazol-1-yl)-N-[4-(dimethylamino)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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