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BioLiP

PDB CCD ID: YT0
Number of entries in BioLiP: 2
Chemical formula: C19 H26 N8 S
InChI: InChI=1S/C19H26N8S/c1-14-11-21-18(22-16-10-15(2)24-28-16)23-17(14)26-12-19(13-26,4-5-20)27-8-6-25(3)7-9-27/h10-11H,4,6-9,12-13H2,1-3H3,(H,21,22,23)
InChIKey: VGBYAYCYPVFDTM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Cc1cc(Nc2ncc(C)c(n2)N2CC(CC#N)(C2)N2CCN(C)CC2)sn1
OpenEye OEToolkits 2.0.7Cc1cc(sn1)Nc2ncc(c(n2)N3CC(C3)(CC#N)N4CCN(CC4)C)C
CACTVS 3.385CN1CCN(CC1)C2(CC#N)CN(C2)c3nc(Nc4snc(C)c4)ncc3C
Name:[1-{5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl}-3-(4-methylpiperazin-1-yl)azetidin-3-yl]acetonitrile
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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