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BioLiP

PDB CCD ID: YKW
Number of entries in BioLiP: 3
Chemical formula: C18 H20 Cl N7
InChI: InChI=1S/C18H20ClN7/c1-2-25-9-11-26(12-10-25)18-23-16-15(20-7-8-21-16)17(24-18)22-14-5-3-13(19)4-6-14/h3-8H,2,9-12H2,1H3,(H,21,22,23,24)
InChIKey: BZUWWBFNILEVHG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCN1CCN(CC1)c2nc3c(c(n2)Nc4ccc(cc4)Cl)nccn3
CACTVS 3.385CCN1CCN(CC1)c2nc(Nc3ccc(Cl)cc3)c4nccnc4n2
Name:~{N}-(4-chlorophenyl)-2-(4-ethylpiperazin-1-yl)pteridin-4-amine
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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