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BioLiP

PDB CCD ID: QQ1
Number of entries in BioLiP: 1
Chemical formula: C21 H22 N6 S
InChI: InChI=1S/C21H22N6S/c22-19-17-20(24-12-23-19)28-21(26-17)18-16(15-9-5-2-6-10-15)25-13-27(18)11-14-7-3-1-4-8-14/h2,5-6,9-10,12-14H,1,3-4,7-8,11H2,(H2,22,23,24)
InChIKey: FACMGTJQTMTYEF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04n1c(c2nc(sc2nc1)c3c(ncn3CC4CCCCC4)c5ccccc5)N
OpenEye OEToolkits 1.6.1c1ccc(cc1)c2c(n(cn2)CC3CCCCC3)c4nc5c(ncnc5s4)N
CACTVS 3.352Nc1ncnc2sc(nc12)c3n(CC4CCCCC4)cnc3c5ccccc5
Name:2-[3-(CYCLOHEXYLMETHYL)-5-PHENYL-IMIDAZOL-4-YL]-[1,3]THIAZOLO[4,5-E]PYRIMIDIN-7-AMINE
ChEMBL: CHEMBL1079589
ZINC: ZINC000038625904
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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