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BioLiP

PDB CCD ID: A05
Number of entries in BioLiP: 1
Chemical formula: C11 H6 Cl N O5
InChI: InChI=1S/C11H6ClNO5/c12-8-5-6(13(16)17)1-2-7(8)9-3-4-10(18-9)11(14)15/h1-5H,(H,14,15)
InChIKey: HDIHNBCCQWMVBW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341OC(=O)c1oc(cc1)c2ccc(cc2Cl)[N+]([O-])=O
OpenEye OEToolkits 1.5.0c1cc(c(cc1[N+](=O)[O-])Cl)c2ccc(o2)C(=O)O
ACDLabs 10.04O=C(O)c2oc(c1c(Cl)cc([N+]([O-])=O)cc1)cc2
Name:5-(2-CHLORO-4-NITROPHENYL)-2-FUROIC ACID
ChEMBL: CHEMBL199544
DrugBank: DB07305
ZINC: ZINC000000238077
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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