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BioLiP

PDB CCD ID: WLN
Number of entries in BioLiP: 1
Chemical formula: C16 H18 Cl N3 O3
InChI: InChI=1S/C16H18ClN3O3/c1-19-15(21)13(10-11-3-2-4-12(17)9-11)14(18-16(19)22)20-5-7-23-8-6-20/h2-4,9,21H,5-8,10H2,1H3
InChIKey: NJIJWHPQTQDVAZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN1C(=C(Cc2cccc(Cl)c2)C(=NC1=O)N3CCOCC3)O
ACDLabs 12.01Clc1cccc(c1)CC=1C(=NC(=O)N(C)C=1O)N1CCOCC1
OpenEye OEToolkits 2.0.7CN1C(=C(C(=NC1=O)N2CCOCC2)Cc3cccc(c3)Cl)O
Name:5-[(3-chlorophenyl)methyl]-6-hydroxy-1-methyl-4-(morpholin-4-yl)pyrimidin-2(1H)-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).
  • 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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