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BioLiP

PDB CCD ID: 0MM
Number of entries in BioLiP: 4
Chemical formula: C20 H17 Cl2 N5 O4
InChI: InChI=1S/C20H17Cl2N5O4/c1-12-17(18(24-31-12)14-3-2-6-23-19(14)22)20(28)26-9-7-25(8-10-26)16-5-4-13(27(29)30)11-15(16)21/h2-6,11H,7-10H2,1H3
InChIKey: OVZFTYKFOMVVNQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370Cc1onc(c2cccnc2Cl)c1C(=O)N3CCN(CC3)c4ccc(cc4Cl)[N+]([O-])=O
OpenEye OEToolkits 1.7.2Cc1c(c(no1)c2cccnc2Cl)C(=O)N3CCN(CC3)c4ccc(cc4Cl)[N+](=O)[O-]
ACDLabs 12.01[O-][N+](=O)c1ccc(c(Cl)c1)N4CCN(C(=O)c3c(onc3c2c(Cl)nccc2)C)CC4
Name:[4-(2-chloro-4-nitrophenyl)piperazin-1-yl][3-(2-chloropyridin-3-yl)-5-methyl-1,2-oxazol-4-yl]methanone
ZINC: ZINC000098207835
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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