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BioLiP

PDB CCD ID: 0MH
Number of entries in BioLiP: 4
Chemical formula: C27 H24 Cl N5 O6 S
InChI: InChI=1S/C27H24ClN5O6S/c1-16-24(25(30-39-16)17-6-3-4-7-22(17)38-2)27(35)32-11-9-31(10-12-32)20-15-19(21(33(36)37)14-18(20)28)29-26(34)23-8-5-13-40-23/h3-8,13-15H,9-12H2,1-2H3,(H,29,34)
InChIKey: HDEDVIXSWBFUIT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1c(c(no1)c2ccccc2OC)C(=O)N3CCN(CC3)c4cc(c(cc4Cl)[N+](=O)[O-])NC(=O)c5cccs5
CACTVS 3.370COc1ccccc1c2noc(C)c2C(=O)N3CCN(CC3)c4cc(NC(=O)c5sccc5)c(cc4Cl)[N+]([O-])=O
Name:N-[4-chloranyl-5-[4-[[3-(2-methoxyphenyl)-5-methyl-1,2-oxazol-4-yl]carbonyl]piperazin-1-yl]-2-nitro-phenyl]thiophene-2-carboxamide
ZINC: ZINC000098207833
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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