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BioLiP

PDB CCD ID: 6PS
Number of entries in BioLiP: 8
Chemical formula: C16 H17 N3 S
InChI: InChI=1S/C16H17N3S/c1-10(13-7-5-4-6-8-13)14-9-15(19-18-14)16-11(2)17-12(3)20-16/h4-10H,1-3H3,(H,18,19)/t10-/m1/s1
InChIKey: BUFWVGVUFJNORA-SNVBAGLBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4Cc1c(sc(n1)C)c2cc(n[nH]2)C(C)c3ccccc3
CACTVS 3.385C[CH](c1ccccc1)c2cc([nH]n2)c3sc(C)nc3C
OpenEye OEToolkits 2.0.4Cc1c(sc(n1)C)c2cc(n[nH]2)[C@H](C)c3ccccc3
ACDLabs 12.01Cc1sc(c(n1)C)c2nnc(c2)C(c3ccccc3)C
CACTVS 3.385C[C@H](c1ccccc1)c2cc([nH]n2)c3sc(C)nc3C
Name:2,4-dimethyl-5-{3-[(1R)-1-phenylethyl]-1H-pyrazol-5-yl}-1,3-thiazole
ChEMBL: CHEMBL4748625
ZINC: ZINC000584904677
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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