SEQ2FUN

BioLiP

PDB CCD ID: 7RG
Number of entries in BioLiP: 2
Chemical formula: C20 H25 N7 O2
InChI: InChI=1S/C20H25N7O2/c1-13-10-26(12-17-21-5-2-6-22-17)11-16(13)18-24-19-15(20(28)25-18)9-23-27(19)14-3-7-29-8-4-14/h2,5-6,9,13-14,16H,3-4,7-8,10-12H2,1H3,(H,24,25,28)/t13-,16-/m1/s1
InChIKey: IWXUVYOOUMLUTQ-CZUORRHYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370C[C@@H]1CN(C[C@H]1C2=Nc3n(ncc3C(=O)N2)C4CCOCC4)Cc5ncccn5
CACTVS 3.370C[CH]1CN(C[CH]1C2=Nc3n(ncc3C(=O)N2)C4CCOCC4)Cc5ncccn5
OpenEye OEToolkits 1.7.6CC1CN(CC1C2=Nc3c(cnn3C4CCOCC4)C(=O)N2)Cc5ncccn5
OpenEye OEToolkits 1.7.6C[C@@H]1C[N@@](C[C@H]1C2=Nc3c(cnn3C4CCOCC4)C(=O)N2)Cc5ncccn5
ACDLabs 12.01O=C2NC(=Nc1n(ncc12)C3CCOCC3)C5C(C)CN(Cc4ncccn4)C5
Name:6-[(3S,4S)-4-methyl-1-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl]-1-(tetrahydro-2H-pyran-4-yl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
ChEMBL: CHEMBL2179105
DrugBank: DB11953
ZINC: ZINC000068199983
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).