SEQ2FUN

BioLiP

PDB CCD ID: A1CZ3
Number of entries in BioLiP: 1
Chemical formula: C17 H23 N7 O
InChI: InChI=1S/C17H23N7O/c1-9(2)21-12-6-14(20-8-11(12)17(25)19-3)23-15-7-13(18)22-16(24-15)10-4-5-10/h6-10H,4-5H2,1-3H3,(H,19,25)(H4,18,20,21,22,23,24)
InChIKey: JZWHUUDQWPHFDT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0CC(C)Nc1cc(ncc1C(=O)NC)Nc2cc(nc(n2)C3CC3)N
ACDLabs 14.52CC(C)Nc1cc(ncc1C(=O)NC)Nc1cc(N)nc(n1)C1CC1
CACTVS 3.385CNC(=O)c1cnc(Nc2cc(N)nc(n2)C3CC3)cc1NC(C)C
Name:6-[(6-amino-2-cyclopropylpyrimidin-4-yl)amino]-N-methyl-4-[(propan-2-yl)amino]pyridine-3-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).