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BioLiP

PDB CCD ID: CZG
Number of entries in BioLiP: 2
Chemical formula: C21 H16 N4 O4 S
InChI: InChI=1S/C21H16N4O4S/c26-20(13-30-21-23-18-11-8-15(25(27)28)12-19(18)24-21)22-14-6-9-17(10-7-14)29-16-4-2-1-3-5-16/h1-12H,13H2,(H,22,26)(H,23,24)
InChIKey: IPZUVKDSPDAHMB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c4(ccc3nc(SCC(Nc1ccc(cc1)Oc2ccccc2)=O)nc3c4)[N+]([O-])=O
CACTVS 3.385[O-][N+](=O)c1ccc2[nH]c(SCC(=O)Nc3ccc(Oc4ccccc4)cc3)nc2c1
OpenEye OEToolkits 2.0.6c1ccc(cc1)Oc2ccc(cc2)NC(=O)CSc3[nH]c4ccc(cc4n3)[N+](=O)[O-]
Name:2-[(5-nitro-1H-benzimidazol-2-yl)sulfanyl]-N-(4-phenoxyphenyl)acetamide
ChEMBL: CHEMBL4441783
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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