SEQ2FUN

BioLiP

PDB CCD ID: AGY
Number of entries in BioLiP: 1
Chemical formula: C22 H22 N4 O4
InChI: InChI=1S/C22H22N4O4/c1-22(2,3)17-12-11-15(13-19(17)26(29)30)20(27)24-25-21(28)23-18-10-6-8-14-7-4-5-9-16(14)18/h4-13H,1-3H3,(H,24,27)(H2,23,25,28)
InChIKey: YZMKNNITNHTADN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.352CC(C)(C)c1ccc(cc1[N+]([O-])=O)C(=O)NNC(=O)Nc2cccc3ccccc23
ACDLabs 11.02[O-][N+](=O)c1c(ccc(c1)C(=O)NNC(=O)Nc3cccc2ccccc23)C(C)(C)C
OpenEye OEToolkits 1.7.0CC(C)(C)c1ccc(cc1[N+](=O)[O-])C(=O)NNC(=O)Nc2cccc3c2cccc3
Name:2-[(4-tert-butyl-3-nitrophenyl)carbonyl]-N-naphthalen-1-ylhydrazinecarboxamide
ChEMBL: CHEMBL1230881
ZINC: ZINC000039310218
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).