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BioLiP

PDB CCD ID: 2P9
Number of entries in BioLiP: 1
Chemical formula: C29 H18 Cl3 N3 O5 S
InChI: InChI=1S/C29H18Cl3N3O5S/c30-20-8-6-18(12-22(20)32)35-24(13-23(34-35)28(36)37)16-3-1-15(2-4-16)14-33-27(41)19-7-5-17(11-21(19)31)25-9-10-26(40-25)29(38)39/h1-13H,14H2,(H,33,41)(H,36,37)(H,38,39)
InChIKey: RSWLTGWUCSWTHA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)c1oc(cc1)c2ccc(c(Cl)c2)C(=S)NCc3ccc(cc3)c4cc(nn4c5ccc(Cl)c(Cl)c5)C(O)=O
OpenEye OEToolkits 1.7.6c1cc(ccc1CNC(=S)c2ccc(cc2Cl)c3ccc(o3)C(=O)O)c4cc(nn4c5ccc(c(c5)Cl)Cl)C(=O)O
ACDLabs 12.01O=C(O)c2nn(c1ccc(Cl)c(Cl)c1)c(c2)c3ccc(cc3)CNC(=S)c4ccc(cc4Cl)c5oc(C(=O)O)cc5
Name:5-{4-[({[4-(5-carboxyfuran-2-yl)-2-chlorophenyl]carbonothioyl}amino)methyl]phenyl}-1-(3,4-dichlorophenyl)-1H-pyrazole-3-carboxylic acid
ChEMBL: CHEMBL3088230
ZINC: ZINC000098208230
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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