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BioLiP

PDB CCD ID: 20K
Number of entries in BioLiP: 1
Chemical formula: C17 H18 Cl N5 S
InChI: InChI=1S/C17H18ClN5S/c1-10-16(24-11(2)20-10)14-7-8-19-17(22-14)21-12-5-6-15(23(3)4)13(18)9-12/h5-9H,1-4H3,(H,19,21,22)
InChIKey: FUDBRAFSKPGJJE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.2Cc1c(sc(n1)C)c2ccnc(n2)Nc3ccc(c(c3)Cl)N(C)C
CACTVS 3.370CN(C)c1ccc(Nc2nccc(n2)c3sc(C)nc3C)cc1Cl
ACDLabs 12.01Clc1c(N(C)C)ccc(c1)Nc3nc(c2sc(nc2C)C)ccn3
Name:2-chloro-N~4~-[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]-N~1~,N~1~-dimethylbenzene-1,4-diamine
ChEMBL: CHEMBL433068
ZINC: ZINC000003816086
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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