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BioLiP

PDB CCD ID: 5GN
Number of entries in BioLiP: 1
Chemical formula: C22 H19 Br N4 O S2
InChI: InChI=1S/C22H19BrN4OS2/c1-13-8-14(2)26-22(25-13)29-12-20(28)27-21-24-11-18(30-21)9-16-5-3-4-15-6-7-17(23)10-19(15)16/h3-8,10-11H,9,12H2,1-2H3,(H,24,27,28)
InChIKey: YKVBPTQPNLFGIG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c4c1c(cccc1Cc2cnc(s2)NC(=O)CSc3nc(cc(n3)C)C)ccc4Br
OpenEye OEToolkits 1.9.2Cc1cc(nc(n1)SCC(=O)Nc2ncc(s2)Cc3cccc4c3cc(cc4)Br)C
CACTVS 3.385Cc1cc(C)nc(SCC(=O)Nc2sc(Cc3cccc4ccc(Br)cc34)cn2)n1
Name:N-{5-[(7-bromonaphthalen-1-yl)methyl]-1,3-thiazol-2-yl}-2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]acetamide
ChEMBL: CHEMBL3771286
ZINC: ZINC000263621283
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)(download the PDF file).
  • 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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