SEQ2FUN

BioLiP

PDB CCD ID: A1JNK
Number of entries in BioLiP: 1
Chemical formula: C19 H24 N6
InChI: InChI=1S/C19H24N6/c1-12-9-17(21-15-5-4-8-25(3)11-15)23-24-18(12)16-7-6-14-10-13(2)20-19(14)22-16/h6-7,9-10,15H,4-5,8,11H2,1-3H3,(H,20,22)(H,21,23)/t15-/m1/s1
InChIKey: HNZKLSSKFNXSQZ-OAHLLOKOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN1CCC[C@H](C1)Nc2cc(C)c(nn2)c3ccc4cc(C)[nH]c4n3
OpenEye OEToolkits 2.0.7Cc1cc(nnc1c2ccc3cc([nH]c3n2)C)N[C@@H]4CCCN(C4)C
CACTVS 3.385CN1CCC[CH](C1)Nc2cc(C)c(nn2)c3ccc4cc(C)[nH]c4n3
OpenEye OEToolkits 2.0.7Cc1cc(nnc1c2ccc3cc([nH]c3n2)C)NC4CCCN(C4)C
Name:5-methyl-~{N}-[(3~{R})-1-methylpiperidin-3-yl]-6-(2-methyl-1~{H}-pyrrolo[2,3-b]pyridin-6-yl)pyridazin-3-amine
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).