SEQ2FUN

BioLiP

PDB CCD ID: A1D51
Number of entries in BioLiP: 4
Chemical formula: C27 H29 N5 O5
InChI: InChI=1S/C27H29N5O5/c1-28-26(34)19-12-16(15-10-11-15)13-23(32(36)37)25(19)30-21-8-4-5-9-22(21)31-27(35)18-14-24(33)29-20-7-3-2-6-17(18)20/h2-3,6-7,12-15,21-22,30H,4-5,8-11H2,1H3,(H,28,34)(H,29,33)(H,31,35)/t21-,22+/m1/s1
InChIKey: MVXGEYVENMHUPC-YADHBBJMSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CNC(=O)c1cc(cc(c1N[C@@H]2CCCC[C@@H]2NC(=O)C3=CC(=O)Nc4c3cccc4)[N+](=O)[O-])C5CC5
CACTVS 3.385CNC(=O)c1cc(cc(c1N[CH]2CCCC[CH]2NC(=O)C3=CC(=O)Nc4ccccc34)[N+]([O-])=O)C5CC5
CACTVS 3.385CNC(=O)c1cc(cc(c1N[C@@H]2CCCC[C@@H]2NC(=O)C3=CC(=O)Nc4ccccc34)[N+]([O-])=O)C5CC5
OpenEye OEToolkits 2.0.7CNC(=O)c1cc(cc(c1NC2CCCCC2NC(=O)C3=CC(=O)Nc4c3cccc4)[N+](=O)[O-])C5CC5
Name:~{N}-[(1~{S},2~{R})-2-[[4-cyclopropyl-2-(methylcarbamoyl)-6-nitro-phenyl]amino]cyclohexyl]-2-oxidanylidene-1~{H}-quinoline-4-carboxamide
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).