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BioLiP

PDB CCD ID: XHK
Number of entries in BioLiP: 1
Chemical formula: C13 H15 Cl N4 O
InChI: InChI=1S/C13H15ClN4O/c1-18-8-16-12(11(14)13(18)19)17-10-4-2-9(3-5-10)6-7-15/h2-5,8,17H,6-7,15H2,1H3
InChIKey: SGIPWPOFBZCITE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01ClC1=C(N=CN(C)C1=O)Nc1ccc(CCN)cc1
OpenEye OEToolkits 2.0.7CN1C=NC(=C(C1=O)Cl)Nc2ccc(cc2)CCN
CACTVS 3.385CN1C=NC(=C(Cl)C1=O)Nc2ccc(CCN)cc2
Name:6-[4-(2-aminoethyl)anilino]-5-chloro-3-methylpyrimidin-4(3H)-one
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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