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BioLiP

PDB CCD ID: 6PQ
Number of entries in BioLiP: 24
Chemical formula: C16 H17 N3 O S
InChI: InChI=1S/C16H17N3OS/c1-10-16(21-11(2)17-10)15-9-13(18-19-15)8-12-4-6-14(20-3)7-5-12/h4-7,9H,8H2,1-3H3,(H,18,19)
InChIKey: SAOOKSMYZRFYPC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4Cc1c(sc(n1)C)c2cc(n[nH]2)Cc3ccc(cc3)OC
CACTVS 3.385COc1ccc(Cc2cc([nH]n2)c3sc(C)nc3C)cc1
ACDLabs 12.01c3(c2cc(Cc1ccc(OC)cc1)nn2)sc(nc3C)C
Name:5-{3-[(4-methoxyphenyl)methyl]-1H-pyrazol-5-yl}-2,4-dimethyl-1,3-thiazole
ChEMBL: CHEMBL4741374
ZINC: ZINC000584904842
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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