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BioLiP

PDB CCD ID: WCK
Number of entries in BioLiP: 1
Chemical formula: C18 H20 N6 O S
InChI: InChI=1S/C18H20N6OS/c1-12-16(26-17(19)21-12)15-6-7-20-18(23-15)22-13-2-4-14(5-3-13)24-8-10-25-11-9-24/h2-7H,8-11H2,1H3,(H2,19,21)(H,20,22,23)
InChIKey: GPSZYOIFQZPWEJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Cc1nc(N)sc1c1nc(Nc2ccc(cc2)N2CCOCC2)ncc1
CACTVS 3.385Cc1nc(N)sc1c2ccnc(Nc3ccc(cc3)N4CCOCC4)n2
OpenEye OEToolkits 2.0.7Cc1c(sc(n1)N)c2ccnc(n2)Nc3ccc(cc3)N4CCOCC4
Name:(4P)-4-(2-amino-4-methyl-1,3-thiazol-5-yl)-N-[4-(morpholin-4-yl)phenyl]pyrimidin-2-amine
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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