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BioLiP

PDB CCD ID: JJZ
Number of entries in BioLiP: 2
Chemical formula: C25 H20 Cl N3 O2
InChI: InChI=1S/C25H20ClN3O2/c26-19-8-5-9-20(15-19)28-24(30)12-13-25(31)29-27-16-23-21-10-3-1-6-17(21)14-18-7-2-4-11-22(18)23/h1-11,14-16H,12-13H2,(H,28,30)(H,29,31)/b27-16+
InChIKey: OJLFRDWWYAPUAJ-JVWAILMASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1ccc2c(c1)cc3ccccc3c2C=NNC(=O)CCC(=O)Nc4cccc(c4)Cl
ACDLabs 12.01Clc4cc(NC(=O)CCC(=O)N/N=C/c3c1ccccc1cc2ccccc23)ccc4
CACTVS 3.370Clc1cccc(NC(=O)CCC(=O)NN=Cc2c3ccccc3cc4ccccc24)c1
CACTVS 3.370Clc1cccc(NC(=O)CCC(=O)N\N=C\c2c3ccccc3cc4ccccc24)c1
Name:4-[2-(anthracen-9-ylmethylidene)hydrazino]-N-(3-chlorophenyl)-4-oxobutanamide
ChEMBL: CHEMBL1084866
ZINC: ZINC000003083921
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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