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BioLiP

PDB CCD ID: IVU
Number of entries in BioLiP: 1
Chemical formula: C24 H27 N5
InChI: InChI=1S/C24H27N5/c1-16-8-21(28-23(26)10-16)6-4-18-12-19(14-20(13-18)15-25)5-7-22-9-17(2)11-24(27-3)29-22/h8-14H,4-7H2,1-3H3,(H2,26,28)(H,27,29)
InChIKey: BRINXWNTHLFLSM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1cc(nc(c1)N)CCc2cc(cc(c2)C#N)CCc3cc(cc(n3)NC)C
ACDLabs 12.01N#Cc1cc(cc(c1)CCc2nc(N)cc(c2)C)CCc3nc(NC)cc(c3)C
CACTVS 3.385CNc1cc(C)cc(CCc2cc(CCc3cc(C)cc(N)n3)cc(c2)C#N)n1
Name:3-[2-(6-AMINO-4-METHYLPYRIDIN-2-YL)ETHYL]-5-{2-[4-METHYL-6-(METHYLAMINO)PYRIDIN-2-YL]ETHYL}BENZONITRILE
ChEMBL: CHEMBL3394386
ZINC: ZINC000222071288
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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