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BioLiP

PDB CCD ID: 5JN
Number of entries in BioLiP: 3
Chemical formula: C22 H26 N2 O7
InChI: InChI=1S/C22H26N2O7/c1-15-11-16(2)13-18(12-15)23-20(25)14-17-5-7-19(8-6-17)31-22(3,4)21(26)29-9-10-30-24(27)28/h5-8,11-13H,9-10,14H2,1-4H3,(H,23,25)
InChIKey: TVDZEGBJVSYGIU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1cc(C)cc(NC(=O)Cc2ccc(OC(C)(C)C(=O)OCCO[N+]([O-])=O)cc2)c1
ACDLabs 12.01Cc1cc(C)cc(c1)NC(=O)Cc2ccc(cc2)OC(C)(C(OCCO[N+](=O)[O-])=O)C
OpenEye OEToolkits 1.9.2Cc1cc(cc(c1)NC(=O)Cc2ccc(cc2)OC(C)(C)C(=O)OCCO[N+](=O)[O-])C
Name:2-(nitrooxy)ethyl 2-(4-{2-[(3,5-dimethylphenyl)amino]-2-oxoethyl}phenoxy)-2-methylpropanoate
ZINC: ZINC000263621071
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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