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BioLiP

PDB CCD ID: 3HW
Number of entries in BioLiP: 1
Chemical formula: C29 H19 Cl2 N3 O5 S
InChI: InChI=1S/C29H19Cl2N3O5S/c30-21-10-9-20(13-22(21)31)34-24(14-23(33-34)28(35)36)17-5-7-19(8-6-17)27(40)32-15-16-1-3-18(4-2-16)25-11-12-26(39-25)29(37)38/h1-14H,15H2,(H,32,40)(H,35,36)(H,37,38)
InChIKey: DUABZPJSLNDCHQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)c1oc(cc1)c2ccc(CNC(=S)c3ccc(cc3)c4cc(nn4c5ccc(Cl)c(Cl)c5)C(O)=O)cc2
OpenEye OEToolkits 1.7.6c1cc(ccc1CNC(=S)c2ccc(cc2)c3cc(nn3c4ccc(c(c4)Cl)Cl)C(=O)O)c5ccc(o5)C(=O)O
ACDLabs 12.01O=C(O)c2nn(c1ccc(Cl)c(Cl)c1)c(c2)c3ccc(cc3)C(=S)NCc4ccc(cc4)c5oc(C(=O)O)cc5
Name:5-(4-{[4-(5-carboxyfuran-2-yl)benzyl]carbamothioyl}phenyl)-1-(3,4-dichlorophenyl)-1H-pyrazole-3-carboxylic acid
ChEMBL: CHEMBL3422468
ZINC: ZINC000219058648
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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