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BioLiP

PDB CCD ID: JN5
Number of entries in BioLiP: 1
Chemical formula: C20 H16 N6 S
InChI: InChI=1S/C20H16N6S/c21-12-15(19-25-17-5-1-2-6-18(17)27-19)16-8-11-24-20(26-16)23-10-7-14-4-3-9-22-13-14/h1-6,8-9,11,13,15H,7,10H2,(H,23,24,26)/t15-/m1/s1
InChIKey: RCYPVQCPYKNSTG-OAHLLOKOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc2c(c1)nc(s2)C(C#N)c3ccnc(n3)NCCc4cccnc4
CACTVS 3.341N#C[CH](c1sc2ccccc2n1)c3ccnc(NCCc4cccnc4)n3
CACTVS 3.341N#C[C@@H](c1sc2ccccc2n1)c3ccnc(NCCc4cccnc4)n3
ACDLabs 10.04N#CC(c1nc2ccccc2s1)c3nc(ncc3)NCCc4cccnc4
Name:(2S)-1,3-benzothiazol-2-yl{2-[(2-pyridin-3-ylethyl)amino]pyrimidin-4-yl}ethanenitrile
DrugBank: DB08022
ZINC: ZINC000016052772
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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