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BioLiP

PDB CCD ID: 18K
Number of entries in BioLiP: 1
Chemical formula: C16 H18 N6 S
InChI: InChI=1S/C16H18N6S/c1-10-14(23-15(17)19-10)13-8-9-18-16(21-13)20-11-4-6-12(7-5-11)22(2)3/h4-9H,1-3H3,(H2,17,19)(H,18,20,21)
InChIKey: WGPQOBMGPFXDSX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.2Cc1c(sc(n1)N)c2ccnc(n2)Nc3ccc(cc3)N(C)C
CACTVS 3.370CN(C)c1ccc(Nc2nccc(n2)c3sc(N)nc3C)cc1
ACDLabs 12.01n2c(c1sc(nc1C)N)ccnc2Nc3ccc(N(C)C)cc3
Name:N'-[4-(2-amino-4-methyl-1,3-thiazol-5-yl)pyrimidin-2-yl]-N,N-dimethylbenzene-1,4-diamine
ChEMBL: CHEMBL295398
ZINC: ZINC000013559880
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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