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BioLiP

PDB CCD ID: YNS
Number of entries in BioLiP: 1
Chemical formula: C22 H28 N8
InChI: InChI=1S/C22H28N8/c1-14-11-15(2)13-17(12-14)25-20-6-4-5-19(26-20)21-16(3)27-28-30(21)18-7-9-29(10-8-18)22(23)24/h4-6,11-13,18H,7-10H2,1-3H3,(H3,23,24)(H,25,26)
InChIKey: KEWZHLXKQSXXAR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7[H]/N=C(\N)/N1CCC(CC1)n2c(c(nn2)C)c3cccc(n3)Nc4cc(cc(c4)C)C
CACTVS 3.385Cc1cc(C)cc(Nc2cccc(n2)c3n(nnc3C)C4CCN(CC4)C(N)=N)c1
ACDLabs 12.01Cc1cc(cc(C)c1)Nc1cccc(n1)c1c(C)nnn1C1CCN(CC1)C(=N)N
OpenEye OEToolkits 2.0.7Cc1cc(cc(c1)Nc2cccc(n2)c3c(nnn3C4CCN(CC4)C(=N)N)C)C
Name:4-{5-[6-(3,5-dimethylanilino)pyridin-2-yl]-4-methyl-1H-1,2,3-triazol-1-yl}piperidine-1-carboximidamide
ChEMBL: CHEMBL4527581
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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