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BioLiP

PDB CCD ID: AFU
Number of entries in BioLiP: 4
Chemical formula: C21 H22 N6 O
InChI: InChI=1S/C21H22N6O/c22-20-19(21(28)26-17-4-6-23-7-5-17)13-16(14-25-20)15-2-1-3-18(12-15)27-10-8-24-9-11-27/h1-7,12-14,24H,8-11H2,(H2,22,25)(H,23,26,28)
InChIKey: YDMJAALVMGFGRY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c1cc(ccn1)NC(=O)c2c(N)ncc(c2)c3cccc(c3)N4CCNCC4
OpenEye OEToolkits 2.0.6c1cc(cc(c1)N2CCNCC2)c3cc(c(nc3)N)C(=O)Nc4ccncc4
CACTVS 3.385Nc1ncc(cc1C(=O)Nc2ccncc2)c3cccc(c3)N4CCNCC4
Name:2-amino-5-[3-(piperazin-1-yl)phenyl]-N-(pyridin-4-yl)pyridine-3-carboxamide
ChEMBL: CHEMBL4471416
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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