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BioLiP

PDB CCD ID: 5EK
Number of entries in BioLiP: 2
Chemical formula: C24 H18 Cl2 N8 O2
InChI: InChI=1S/C24H18Cl2N8O2/c25-18-6-2-1-5-17(18)23-29-31-32-34(23)14-22(35)28-30-24(36)27-16-10-9-15-11-12-33(21(15)13-16)20-8-4-3-7-19(20)26/h1-13H,14H2,(H,28,35)(H2,27,30,36)
InChIKey: WJGUKFYAVSWTRD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01C(=O)(Cn2nnnc2c1ccccc1Cl)NNC(=O)Nc3cc4c(cc3)ccn4c5ccccc5Cl
OpenEye OEToolkits 1.9.2c1ccc(c(c1)c2nnnn2CC(=O)NNC(=O)Nc3ccc4ccn(c4c3)c5ccccc5Cl)Cl
CACTVS 3.385Clc1ccccc1n2ccc3ccc(NC(=O)NNC(=O)Cn4nnnc4c5ccccc5Cl)cc23
Name:N-[1-(2-chlorophenyl)-1H-indol-6-yl]-2-{[5-(2-chlorophenyl)-1H-tetrazol-1-yl]acetyl}hydrazinecarboxamide
ChEMBL: CHEMBL4586619
ZINC: ZINC000584904985
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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