SEQ2FUN

BioLiP

PDB CCD ID: A1ILJ
Number of entries in BioLiP: 1
Chemical formula: C26 H29 N7 O2
InChI: InChI=1S/C26H29N7O2/c1-3-24(34)32-13-7-6-8-20(17-32)33-23-10-5-4-9-21(23)29-26(33)30-25(35)18-11-12-27-22(14-18)19-15-28-31(2)16-19/h4-5,9-12,14-16,20H,3,6-8,13,17H2,1-2H3,(H,29,30,35)
InChIKey: WNKCEBJEQFRXBN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCC(=O)N1CCCC[C@H](C1)N2C(Nc3ccccc23)=NC(=O)c4ccnc(c4)c5cnn(C)c5
OpenEye OEToolkits 2.0.7CCC(=O)N1CCCCC(C1)N2c3ccccc3NC2=NC(=O)c4ccnc(c4)c5cnn(c5)C
CACTVS 3.385CCC(=O)N1CCCC[CH](C1)N2C(Nc3ccccc23)=NC(=O)c4ccnc(c4)c5cnn(C)c5
OpenEye OEToolkits 2.0.7CCC(=O)N1CCCC[C@H](C1)N\2c3ccccc3N/C2=N\C(=O)c4ccnc(c4)c5cnn(c5)C
Name:(~{N}~{E})-2-(1-methylpyrazol-4-yl)-~{N}-[3-[(3~{R})-1-propanoylazepan-3-yl]-1~{H}-benzimidazol-2-ylidene]pyridine-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).