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BioLiP

PDB CCD ID: 6P1
Number of entries in BioLiP: 2
Chemical formula: C17 H19 N3 O S
InChI: InChI=1S/C17H19N3OS/c1-10(13-5-7-14(21-4)8-6-13)15-9-16(20-19-15)17-11(2)18-12(3)22-17/h5-10H,1-4H3,(H,19,20)/t10-/m1/s1
InChIKey: ABGBHHDSOIOYML-SNVBAGLBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4Cc1c(sc(n1)C)c2cc(n[nH]2)C(C)c3ccc(cc3)OC
OpenEye OEToolkits 2.0.4Cc1c(sc(n1)C)c2cc(n[nH]2)[C@H](C)c3ccc(cc3)OC
CACTVS 3.385COc1ccc(cc1)[C@@H](C)c2cc([nH]n2)c3sc(C)nc3C
CACTVS 3.385COc1ccc(cc1)[CH](C)c2cc([nH]n2)c3sc(C)nc3C
ACDLabs 12.01c1(sc(c(C)n1)c3nnc(C(C)c2ccc(cc2)OC)c3)C
Name:5-{3-[(1R)-1-(4-methoxyphenyl)ethyl]-1H-pyrazol-5-yl}-2,4-dimethyl-1,3-thiazole
ChEMBL: CHEMBL4794007
ZINC: ZINC000584904663
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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