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BioLiP

PDB CCD ID: ZHO
Number of entries in BioLiP: 1
Chemical formula: C26 H29 N9
InChI: InChI=1S/C26H29N9/c1-18-30-31-26-24(27-2)28-22(17-34(18)26)25-29-21-10-9-20(33-13-11-32(3)12-14-33)15-23(21)35(25)16-19-7-5-4-6-8-19/h4-10,15,17H,11-14,16H2,1-3H3,(H,27,28)
InChIKey: JLUUVUUYIXBDCG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1nnc2n1cc(nc2NC)c3nc4ccc(cc4n3Cc5ccccc5)N6CCN(CC6)C
CACTVS 3.385CNc1nc(cn2c(C)nnc12)c3nc4ccc(cc4n3Cc5ccccc5)N6CCN(C)CC6
Name:~{N},3-dimethyl-6-[6-(4-methylpiperazin-1-yl)-1-(phenylmethyl)benzimidazol-2-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine
ChEMBL: CHEMBL3919831
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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