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BioLiP Library

PDB CCD ID: IEE
Number of entries in BioLiP: 1
Chemical formula: C12 H13 Cl N4
InChI: InChI=1S/C12H13ClN4/c1-8-2-4-9(5-3-8)7-15-11-6-10(13)16-12(14)17-11/h2-6H,7H2,1H3,(H3,14,15,16,17)
InChIKey: NOJKOTBYOAEOFZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1ccc(cc1)CNc2cc(nc(n2)N)Cl
CACTVS 3.385Cc1ccc(CNc2cc(Cl)nc(N)n2)cc1
Name:6-CHLORO-4-N-[(4-METHYLPHENYL)METHYL]PYRIMIDINE- 2,4-DIAMINE
ZINC: ZINC000012782837
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)(download the PDF file).
  • 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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