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BioLiP

PDB CCD ID: 0RO
Number of entries in BioLiP: 1
Chemical formula: C18 H25 N5 S2
InChI: InChI=1S/C18H25N5S2/c1-4-5-13-10-14-15(20-12-21-16(14)24-13)22-6-8-23(9-7-22)17-19-11-18(2,3)25-17/h10,12H,4-9,11H2,1-3H3
InChIKey: SRQYLNYQAPCPIR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CCCc1sc2ncnc(N3CCN(CC3)C4=NCC(C)(C)S4)c2c1
ACDLabs 12.01N1=C(SC(C)(C)C1)N4CCN(c3ncnc2sc(cc23)CCC)CC4
OpenEye OEToolkits 1.7.6CCCc1cc2c(ncnc2s1)N3CCN(CC3)C4=NCC(S4)(C)C
Name:4-[4-(5,5-dimethyl-4,5-dihydro-1,3-thiazol-2-yl)piperazin-1-yl]-6-propylthieno[2,3-d]pyrimidine
ChEMBL: CHEMBL3586089
ZINC: ZINC000091302201
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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