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BioLiP

PDB CCD ID: 731
Number of entries in BioLiP: 4
Chemical formula: C19 H21 N5 O S
InChI: InChI=1S/C19H21N5OS/c1-13-18(26-14(2)20-13)16-12-17(22-21-16)19(25)24-10-8-23(9-11-24)15-6-4-3-5-7-15/h3-7,12H,8-11H2,1-2H3,(H,21,22)
InChIKey: XLKHZSCZDIPGBV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.5Cc1c(sc(n1)C)c2cc(n[nH]2)C(=O)N3CCN(CC3)c4ccccc4
CACTVS 3.385Cc1sc(c(C)n1)c2[nH]nc(c2)C(=O)N3CCN(CC3)c4ccccc4
Name:[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1~{H}-pyrazol-3-yl]-(4-phenylpiperazin-1-yl)methanone
ZINC: ZINC000023125538
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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