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BioLiP

PDB CCD ID: EQW
Number of entries in BioLiP: 1
Chemical formula: C9 H12 Cl N3 O
InChI: InChI=1S/C9H12ClN3O/c10-7-5-11-9(12-6-7)13-8-1-3-14-4-2-8/h5-6,8H,1-4H2,(H,11,12,13)
InChIKey: GHFICXAPEMOYEA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Clc1cnc(NC2CCOCC2)nc1
OpenEye OEToolkits 2.0.6c1c(cnc(n1)NC2CCOCC2)Cl
Name:5-chloranyl-~{N}-(oxan-4-yl)pyrimidin-2-amine
ChEMBL: CHEMBL4205466
ZINC: ZINC000093537182
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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