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BioLiP

PDB CCD ID: EDB
Number of entries in BioLiP: 1
Chemical formula: C22 H17 Cl2 N5 O2 S
InChI: InChI=1S/C22H17Cl2N5O2S/c23-15-6-2-7-16(21(15)24)26-22(31)27-20-12-17(18-8-3-9-32-18)28-29(20)14-5-1-4-13(10-14)11-19(25)30/h1-10,12,28H,11H2,(H2,25,30)(H,26,31)/b27-20+
InChIKey: YEVPKQHEAVIPSH-NHFJDJAPSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Clc1cccc(c1Cl)NC(=O)/N=C3/N(NC(c2sccc2)=C3)c4cc(ccc4)CC(=O)N
OpenEye OEToolkits 1.7.0c1cc(cc(c1)N2C(=NC(=O)Nc3cccc(c3Cl)Cl)C=C(N2)c4cccs4)CC(=O)N
OpenEye OEToolkits 1.7.0c1cc(cc(c1)N2/C(=N/C(=O)Nc3cccc(c3Cl)Cl)/C=C(N2)c4cccs4)CC(=O)N
CACTVS 3.370NC(=O)Cc1cccc(c1)N2NC(=CC2=NC(=O)Nc3cccc(Cl)c3Cl)c4sccc4
Name:2-{3-[(5E)-5-{[(2,3-dichlorophenyl)carbamoyl]imino}-3-thiophen-2-yl-2,5-dihydro-1H-pyrazol-1-yl]phenyl}acetamide
ZINC: ZINC000103540236
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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