SEQ2FUN

BioLiP

PDB CCD ID: YXJ
Number of entries in BioLiP: 2
Chemical formula: C21 H28 N6 O
InChI: InChI=1S/C21H28N6O/c22-20(28)19-21(26-18(14-24-19)27-12-2-1-3-13-27)25-17-6-4-15(5-7-17)16-8-10-23-11-9-16/h4-7,14,16,23H,1-3,8-13H2,(H2,22,28)(H,25,26)
InChIKey: VGSQWWPMYSJONU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(ccc1C2CCNCC2)Nc3c(ncc(n3)N4CCCCC4)C(=O)N
ACDLabs 12.01NC(=O)c1ncc(nc1Nc1ccc(cc1)C1CCNCC1)N1CCCCC1
CACTVS 3.385NC(=O)c1ncc(nc1Nc2ccc(cc2)C3CCNCC3)N4CCCCC4
Name:5-(piperidin-1-yl)-3-[4-(piperidin-4-yl)anilino]pyrazine-2-carboxamide
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).