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BioLiP

PDB CCD ID: EMY
Number of entries in BioLiP: 2
Chemical formula: C19 H16 Cl N3 O2 S
InChI: InChI=1S/C19H16ClN3O2S/c20-19-22-16(21-12-14-6-8-15(24)9-7-14)11-17(23-19)26-18(25)10-13-4-2-1-3-5-13/h1-9,11,24H,10,12H2,(H,21,22,23)
InChIKey: FGFZLZHWBMYAOE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Clc1nc(NCc2ccc(O)cc2)cc(SC(=O)Cc2ccccc2)n1
OpenEye OEToolkits 2.0.7c1ccc(cc1)CC(=O)Sc2cc(nc(n2)Cl)NCc3ccc(cc3)O
CACTVS 3.385Oc1ccc(CNc2cc(SC(=O)Cc3ccccc3)nc(Cl)n2)cc1
Name:S-(2-chloro-6-{[(4-hydroxyphenyl)methyl]amino}pyrimidin-4-yl) phenylethanethioate
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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