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BioLiP

PDB CCD ID: 4XU
Number of entries in BioLiP: 1
Chemical formula: C23 H24 Cl N5 O S
InChI: InChI=1S/C23H24ClN5OS/c1-14-21(24)28-23(29-22(14)25-13-20-15(2)26-16(3)31-20)30-12-6-8-18-11-10-17-7-4-5-9-19(17)27-18/h4-5,7,9-11H,6,8,12-13H2,1-3H3,(H,25,28,29)
InChIKey: DWLPNEAIQATTGD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c3(c(c(Cl)nc(OCCCc2ccc1c(cccc1)n2)n3)C)NCc4c(C)nc(C)s4
OpenEye OEToolkits 1.9.2Cc1c(nc(nc1Cl)OCCCc2ccc3ccccc3n2)NCc4c(nc(s4)C)C
CACTVS 3.385Cc1sc(CNc2nc(OCCCc3ccc4ccccc4n3)nc(Cl)c2C)c(C)n1
Name:6-chloro-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-methyl-2-[3-(quinolin-2-yl)propoxy]pyrimidin-4-amine
ChEMBL: CHEMBL3622898
ZINC: ZINC000114804223
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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