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BioLiP

PDB CCD ID: 04W
Number of entries in BioLiP: 7
Chemical formula: C24 H31 N O6
InChI: InChI=1S/C24H31NO6/c1-2-3-4-5-6-7-8-9-15-30-21-12-10-11-19(16-21)18-31-23-14-13-20(25(28)29)17-22(23)24(26)27/h10-14,16-17H,2-9,15,18H2,1H3,(H,26,27)
InChIKey: JVCSVSPXQNVWLW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01[O-][N+](=O)c2ccc(OCc1cccc(OCCCCCCCCCC)c1)c(c2)C(=O)O
CACTVS 3.370CCCCCCCCCCOc1cccc(COc2ccc(cc2C(O)=O)[N+]([O-])=O)c1
OpenEye OEToolkits 1.7.2CCCCCCCCCCOc1cccc(c1)COc2ccc(cc2C(=O)O)[N+](=O)[O-]
Name:2-{[3-(decyloxy)benzyl]oxy}-5-nitrobenzoic acid;
BPH-1186
ZINC: ZINC000584904658
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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