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BioLiP

PDB CCD ID: 10K
Number of entries in BioLiP: 1
Chemical formula: C18 H17 N3 O S
InChI: InChI=1S/C18H17N3OS/c22-18(19-17-11-15(20-21-17)13-7-8-13)10-12-3-5-14(6-4-12)16-2-1-9-23-16/h1-6,9,11,13H,7-8,10H2,(H2,19,20,21,22)
InChIKey: LQBKAYJFACGUCC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370O=C(Cc1ccc(cc1)c2sccc2)Nc3[nH]nc(c3)C4CC4
ACDLabs 12.01O=C(Nc1cc(nn1)C2CC2)Cc4ccc(c3sccc3)cc4
OpenEye OEToolkits 1.7.0c1cc(sc1)c2ccc(cc2)CC(=O)Nc3cc(n[nH]3)C4CC4
Name:N-(3-cyclopropyl-1H-pyrazol-5-yl)-2-[4-(thiophen-2-yl)phenyl]acetamide
ChEMBL: CHEMBL114636
ZINC: ZINC000012354874
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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