SEQ2FUN

BioLiP

PDB CCD ID: 3Q4
Number of entries in BioLiP: 1
Chemical formula: C24 H26 N8 O
InChI: InChI=1S/C24H26N8O/c1-14-7-8-16(23(33)27-17-5-3-2-4-6-17)13-32(14)21-12-19(28-24(26)29-21)15-9-10-18-20(11-15)30-31-22(18)25/h2-6,9-12,14,16H,7-8,13H2,1H3,(H,27,33)(H3,25,30,31)(H2,26,28,29)/t14-,16+/m1/s1
InChIKey: TXXYVBLFLGPQOR-ZBFHGGJFSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370C[C@@H]1CC[C@@H](CN1c2cc(nc(N)n2)c3ccc4c(N)[nH]nc4c3)C(=O)Nc5ccccc5
OpenEye OEToolkits 1.7.0CC1CCC(CN1c2cc(nc(n2)N)c3ccc4c(c3)n[nH]c4N)C(=O)Nc5ccccc5
OpenEye OEToolkits 1.7.0C[C@@H]1CC[C@@H](C[N@@]1c2cc(nc(n2)N)c3ccc4c(c3)n[nH]c4N)C(=O)Nc5ccccc5
CACTVS 3.370C[CH]1CC[CH](CN1c2cc(nc(N)n2)c3ccc4c(N)[nH]nc4c3)C(=O)Nc5ccccc5
ACDLabs 12.01O=C(Nc1ccccc1)C5CCC(N(c4nc(nc(c2ccc3c(N)nnc3c2)c4)N)C5)C
Name:(3S,6R)-1-[2-amino-6-(3-amino-2H-indazol-6-yl)pyrimidin-4-yl]-6-methyl-N-phenylpiperidine-3-carboxamide
ChEMBL: CHEMBL1614775
ZINC: ZINC000064502325
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).