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BioLiP

PDB CCD ID: 679
Number of entries in BioLiP: 2
Chemical formula: C17 H10 Cl2 N2 O4
InChI: InChI=1S/C17H10Cl2N2O4/c18-9-3-1-2-8(6-9)13-14(16(23)21-15(13)22)20-10-4-5-12(19)11(7-10)17(24)25/h1-7H,(H,24,25)(H2,20,21,22,23)
InChIKey: ONVZFCHLOZUXRP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(cc(c1)Cl)C2=C(C(=O)NC2=O)Nc3ccc(c(c3)C(=O)O)Cl
ACDLabs 10.04O=C2C(Nc1ccc(Cl)c(C(=O)O)c1)=C(C(=O)N2)c3cccc(Cl)c3
CACTVS 3.341OC(=O)c1cc(NC2=C(C(=O)NC2=O)c3cccc(Cl)c3)ccc1Cl
Name:2-CHLORO-5-[4-(3-CHLORO-PHENYL)-2,5-DIOXO-2,5-DIHYDRO-1H-PYRROL-3-YLAMINO]-BENZOIC ACID;
I-5
ChEMBL: CHEMBL156987
DrugBank: DB01793
ZINC: ZINC000002047365
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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