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BioLiP

PDB CCD ID: 9P6
Number of entries in BioLiP: 4
Chemical formula: C25 H32 N4 O3 S
InChI: InChI=1S/C25H32N4O3S/c1-25(2,3)29-23(18-5-7-20(31-4)8-6-18)21(15-27-29)24-28-19(16-33-24)13-22(30)26-14-17-9-11-32-12-10-17/h5-8,15-17H,9-14H2,1-4H3,(H,26,30)
InChIKey: SRKLUIJNVCRLFZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(C)(C)n1c(c(cn1)c2nc(cs2)CC(=O)NCC3CCOCC3)c4ccc(cc4)OC
CACTVS 3.385COc1ccc(cc1)c2n(ncc2c3scc(CC(=O)NCC4CCOCC4)n3)C(C)(C)C
Name:2-[2-[1-~{tert}-butyl-5-(4-methoxyphenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-~{N}-(oxan-4-ylmethyl)ethanamide
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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