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BioLiP

PDB CCD ID: YM7
Number of entries in BioLiP: 2
Chemical formula: C15 H18 N8
InChI: InChI=1S/C15H18N8/c16-6-12-8-20-15(9-18-12)23-14-5-13(21-10-22-14)19-7-11-1-3-17-4-2-11/h5,8-11,17H,1-4,7H2,(H2,19,20,21,22,23)
InChIKey: LNWARQATROLGJR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01N#Cc1ncc(nc1)Nc3ncnc(NCC2CCNCC2)c3
OpenEye OEToolkits 1.9.2c1c(ncnc1Nc2cnc(cn2)C#N)NCC3CCNCC3
CACTVS 3.385N#Cc1cnc(Nc2cc(NCC3CCNCC3)ncn2)cn1
Name:5-({6-[(piperidin-4-ylmethyl)amino]pyrimidin-4-yl}amino)pyrazine-2-carbonitrile
ChEMBL: CHEMBL1928689
ZINC: ZINC000082153556
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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