SEQ2FUN

BioLiP

PDB CCD ID: 5UY
Number of entries in BioLiP: 2
Chemical formula: C17 H19 N7 O3
InChI: InChI=1S/C17H19N7O3/c1-26-17(25)13-9-23-15(24-16-10-20-11(5-18)6-22-16)4-14(13)21-8-12-7-19-2-3-27-12/h4,6,9-10,12,19H,2-3,7-8H2,1H3,(H2,21,22,23,24)/t12-/m1/s1
InChIKey: PHPWNBVMNTWSJB-GFCCVEGCSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COC(=O)c1cnc(Nc2cnc(cn2)C#N)cc1NC[C@H]3CNCCO3
OpenEye OEToolkits 2.0.4COC(=O)c1cnc(cc1NCC2CNCCO2)Nc3cnc(cn3)C#N
OpenEye OEToolkits 2.0.4COC(=O)c1cnc(cc1NC[C@H]2CNCCO2)Nc3cnc(cn3)C#N
CACTVS 3.385COC(=O)c1cnc(Nc2cnc(cn2)C#N)cc1NC[CH]3CNCCO3
Name:methyl 6-[(5-cyanopyrazin-2-yl)amino]-4-[[(2~{R})-morpholin-2-yl]methylamino]pyridine-3-carboxylate
ZINC: ZINC000098178698
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).