SEQ2FUN

BioLiP

PDB CCD ID: 94M
Number of entries in BioLiP: 6
Chemical formula: C14 H15 Cl N6 O
InChI: InChI=1S/C14H15ClN6O/c1-7-4-17-9(8(2)11(7)22-3)5-21-6-18-10-12(15)19-14(16)20-13(10)21/h4,6H,5H2,1-3H3,(H2,16,19,20)
InChIKey: QULDDKSCVCJTPV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Clc3nc(nc1c3ncn1Cc2ncc(c(OC)c2C)C)N
OpenEye OEToolkits 1.7.0Cc1cnc(c(c1OC)C)Cn2cnc3c2nc(nc3Cl)N
CACTVS 3.370COc1c(C)cnc(Cn2cnc3c(Cl)nc(N)nc23)c1C
Name:6-chloro-9-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-9H-purin-2-amine;
BIIB021
ChEMBL: CHEMBL467399
DrugBank: DB12359
ZINC: ZINC000014974583
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).