SEQ2FUN

BioLiP

PDB CCD ID: 5OD
Number of entries in BioLiP: 14
Chemical formula: C16 H19 Cl2 N5
InChI: InChI=1S/C16H19Cl2N5/c1-16(20)5-7-23(8-6-16)12-9-21-14(15(19)22-12)10-3-2-4-11(17)13(10)18/h2-4,9H,5-8,20H2,1H3,(H2,19,22)
InChIKey: YGUFCDOEKKVKJK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC1(N)CCN(CC1)c2cnc(c(N)n2)c3cccc(Cl)c3Cl
OpenEye OEToolkits 2.0.4CC1(CCN(CC1)c2cnc(c(n2)N)c3cccc(c3Cl)Cl)N
Name:6-(4-azanyl-4-methyl-piperidin-1-yl)-3-[2,3-bis(chloranyl)phenyl]pyrazin-2-amine;
SHP099
ChEMBL: CHEMBL4060033
ZINC: ZINC000521836467
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).