SEQ2FUN

BioLiP

PDB CCD ID: A1L57
Number of entries in BioLiP: 2
Chemical formula: C26 H27 N5 O3
InChI: InChI=1S/C26H27N5O3/c1-2-34-24-12-10-22(17-28-24)30-26(33)23(11-5-18-3-4-18)31-25(32)19-6-8-20(9-7-19)29-21-13-15-27-16-14-21/h5-18,23H,2-4H2,1H3,(H,27,29)(H,30,33)(H,31,32)/b11-5+/t23-/m0/s1
InChIKey: XICBBLMNLVMJEC-ZIGLLSCRSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCOc1ccc(cn1)NC(=O)C(C=CC2CC2)NC(=O)c3ccc(cc3)Nc4ccncc4
CACTVS 3.385CCOc1ccc(NC(=O)[CH](NC(=O)c2ccc(Nc3ccncc3)cc2)C=CC4CC4)cn1
CACTVS 3.385CCOc1ccc(NC(=O)[C@@H](NC(=O)c2ccc(Nc3ccncc3)cc2)/C=C/C4CC4)cn1
OpenEye OEToolkits 2.0.7CCOc1ccc(cn1)NC(=O)[C@H](/C=C/C2CC2)NC(=O)c3ccc(cc3)Nc4ccncc4
Name:~{N}-[(~{E},2~{S})-4-cyclopropyl-1-[(6-ethoxypyridin-3-yl)amino]-1-oxidanylidene-but-3-en-2-yl]-4-(pyridin-4-ylamino)benzamide
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).