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BioLiP

PDB CCD ID: LWO
Number of entries in BioLiP: 1
Chemical formula: C20 H19 N5 O S
InChI: InChI=1S/C20H19N5OS/c1-21-16-6-8-17(9-7-16)24(12-15-10-11-27-14-15)20(26)13-25-19-5-3-2-4-18(19)22-23-25/h2-11,14,21H,12-13H2,1H3
InChIKey: RMLYDSUPMGBCJP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CNc1ccc(cc1)N(Cc2ccsc2)C(=O)Cn3c4ccccc4nn3
ACDLabs 12.01O=C(Cn1nnc2ccccc21)N(Cc1ccsc1)c1ccc(NC)cc1
CACTVS 3.385CNc1ccc(cc1)N(Cc2cscc2)C(=O)Cn3nnc4ccccc34
Name:2-(1H-benzotriazol-1-yl)-N-[4-(methylamino)phenyl]-N-[(thiophen-3-yl)methyl]acetamide
ChEMBL: CHEMBL2442059
ZINC: ZINC000096940059
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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