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BioLiP

PDB CCD ID: O86
Number of entries in BioLiP: 1
Chemical formula: C20 H18 Cl N3 O3 S
InChI: InChI=1S/C20H18ClN3O3S/c21-17-12-18(24-20(23-17)28-13-19(25)26)22-15-7-4-8-16(11-15)27-10-9-14-5-2-1-3-6-14/h1-8,11-12H,9-10,13H2,(H,25,26)(H,22,23,24)
InChIKey: SWNYGRWXDONBNB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)CSc1nc(Cl)cc(Nc2cccc(OCCc3ccccc3)c2)n1
OpenEye OEToolkits 3.1.0.0c1ccc(cc1)CCOc2cccc(c2)Nc3cc(nc(n3)SCC(=O)O)Cl
Name:2-[4-chloranyl-6-[[3-(2-phenylethoxy)phenyl]amino]pyrimidin-2-yl]sulfanylethanoic acid
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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