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BioLiP

PDB CCD ID: 6P2
Number of entries in BioLiP: 6
Chemical formula: C18 H19 N3 O S
InChI: InChI=1S/C18H19N3OS/c1-11-17(23-12(2)19-11)15-10-16(21-20-15)18(8-9-18)13-4-6-14(22-3)7-5-13/h4-7,10H,8-9H2,1-3H3,(H,20,21)
InChIKey: ONGUVGXZNLWDHM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4Cc1c(sc(n1)C)c2cc(n[nH]2)C3(CC3)c4ccc(cc4)OC
CACTVS 3.385COc1ccc(cc1)C2(CC2)c3cc([nH]n3)c4sc(C)nc4C
ACDLabs 12.01C2C(c1ccc(OC)cc1)(C2)c4cc(c3sc(nc3C)C)nn4
Name:5-{3-[1-(4-methoxyphenyl)cyclopropyl]-1H-pyrazol-5-yl}-2,4-dimethyl-1,3-thiazole
ChEMBL: CHEMBL4755152
ZINC: ZINC000584904761
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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