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BioLiP

PDB CCD ID: 3HZ
Number of entries in BioLiP: 1
Chemical formula: C31 H23 Cl2 N3 O6
InChI: InChI=1S/C31H23Cl2N3O6/c1-18(37)35(17-20-4-8-22(9-5-20)28-12-13-29(42-28)31(40)41)16-19-2-6-21(7-3-19)27-15-26(30(38)39)34-36(27)23-10-11-24(32)25(33)14-23/h2-15H,16-17H2,1H3,(H,38,39)(H,40,41)
InChIKey: BZWATIDSWCBFFH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(=O)N(Cc1ccc(cc1)c2ccc(o2)C(=O)O)Cc3ccc(cc3)c4cc(nn4c5ccc(c(c5)Cl)Cl)C(=O)O
ACDLabs 12.01O=C(O)c2nn(c1ccc(Cl)c(Cl)c1)c(c2)c3ccc(cc3)CN(C(=O)C)Cc4ccc(cc4)c5oc(C(=O)O)cc5
CACTVS 3.385CC(=O)N(Cc1ccc(cc1)c2oc(cc2)C(O)=O)Cc3ccc(cc3)c4cc(nn4c5ccc(Cl)c(Cl)c5)C(O)=O
Name:5-[4-({acetyl[4-(5-carboxyfuran-2-yl)benzyl]amino}methyl)phenyl]-1-(3,4-dichlorophenyl)-1H-pyrazole-3-carboxylic acid
ZINC: ZINC000219058743
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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