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BioLiP

PDB CCD ID: 48I
Number of entries in BioLiP: 2
Chemical formula: C13 H10 Cl N3 O6
InChI: InChI=1S/C13H10ClN3O6/c14-9-2-1-8(5-10(9)17(22)23)6-16-11(18)3-4-15(13(16)21)7-12(19)20/h1-5H,6-7H2,(H,19,20)
InChIKey: SRSCMKAWNIMFBH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)CN1C=CC(=O)N(Cc2ccc(Cl)c(c2)[N+]([O-])=O)C1=O
ACDLabs 12.01[O-][N+](=O)c1c(Cl)ccc(c1)CN2C(=O)C=CN(C2=O)CC(=O)O
OpenEye OEToolkits 1.9.2c1cc(c(cc1CN2C(=O)C=CN(C2=O)CC(=O)O)[N+](=O)[O-])Cl
Name:[3-(4-chloro-3-nitrobenzyl)-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl]acetic acid
ChEMBL: CHEMBL161556
ZINC: ZINC000013761141
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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