SEQ2FUN

BioLiP

PDB CCD ID: WC2
Number of entries in BioLiP: 2
Chemical formula: C8 H12 Cl N3 O
InChI: InChI=1S/C8H12ClN3O/c1-13-4-2-3-10-8-5-7(9)11-6-12-8/h5-6H,2-4H2,1H3,(H,10,11,12)
InChIKey: UJCCDUAZDDMWBM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Clc1cc(NCCCOC)ncn1
OpenEye OEToolkits 2.0.7COCCCNc1cc(ncn1)Cl
CACTVS 3.385COCCCNc1cc(Cl)ncn1
Name:6-chloro-N-(3-methoxypropyl)pyrimidin-4-amine
ZINC: ZINC000021982205
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).