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BioLiP

PDB CCD ID: 3RO
Number of entries in BioLiP: 2
Chemical formula: C13 H11 Cl N2 O4
InChI: InChI=1S/C13H11ClN2O4/c14-8-3-1-2-7(6-8)4-5-9-10(12(18)19)15-13(20)16-11(9)17/h1-3,6H,4-5H2,(H,18,19)(H2,15,16,17,20)
InChIKey: QORUWPNKQKIBAJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(cc(c1)Cl)CCC2=C(NC(=O)NC2=O)C(=O)O
CACTVS 3.370OC(=O)C1=C(CCc2cccc(Cl)c2)C(=O)NC(=O)N1
ACDLabs 12.01O=C1NC(C(=O)O)=C(C(=O)N1)CCc2cccc(Cl)c2
Name:5-[2-(3-chlorophenyl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
ChEMBL: CHEMBL3990764
ZINC: ZINC000095920707
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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