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BioLiP

PDB CCD ID: IDW
Number of entries in BioLiP: 2
Chemical formula: C20 H20 N8 O S
InChI: InChI=1S/C20H20N8OS/c1-12-10-17(26-20-23-7-9-30-20)25-19(24-12)28-8-3-4-15(28)16-11-14(27-29-16)18-13(2)21-5-6-22-18/h5-7,9-11,15H,3-4,8H2,1-2H3,(H,23,24,25,26)/t15-/m0/s1
InChIKey: FBNXQICSZNRHCD-HNNXBMFYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cc(nc(n1)N2CCCC2c3cc(no3)c4c(nccn4)C)Nc5nccs5
CACTVS 3.385Cc1cc(Nc2sccn2)nc(n1)N3CCC[C@H]3c4onc(c4)c5nccnc5C
OpenEye OEToolkits 2.0.7Cc1cc(nc(n1)N2CCC[C@H]2c3cc(no3)c4c(nccn4)C)Nc5nccs5
CACTVS 3.385Cc1cc(Nc2sccn2)nc(n1)N3CCC[CH]3c4onc(c4)c5nccnc5C
Name:~{N}-[6-methyl-2-[(2~{S})-2-[3-(3-methylpyrazin-2-yl)-1,2-oxazol-5-yl]pyrrolidin-1-yl]pyrimidin-4-yl]-1,3-thiazol-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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