SEQ2FUN

BioLiP

PDB CCD ID: A1ILK
Number of entries in BioLiP: 1
Chemical formula: C27 H31 N7 O2
InChI: InChI=1S/C27H31N7O2/c1-4-25(35)33-14-8-7-9-20(16-33)34-24-11-6-5-10-22(24)29-27(34)30-26(36)19-12-13-28-23(15-19)21-17-32(3)31-18(21)2/h5-6,10-13,15,17,20H,4,7-9,14,16H2,1-3H3,(H,29,30,36)
InChIKey: MLDFTEWTPGQJOW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCC(=O)N1CCCCC(C1)N2c3ccccc3NC2=NC(=O)c4ccnc(c4)c5cn(nc5C)C
CACTVS 3.385CCC(=O)N1CCCC[CH](C1)N2C(Nc3ccccc23)=NC(=O)c4ccnc(c4)c5cn(C)nc5C
OpenEye OEToolkits 2.0.7CCC(=O)N1CCCC[C@H](C1)N\2c3ccccc3N/C2=N\C(=O)c4ccnc(c4)c5cn(nc5C)C
CACTVS 3.385CCC(=O)N1CCCC[C@H](C1)N2C(Nc3ccccc23)=NC(=O)c4ccnc(c4)c5cn(C)nc5C
Name:(~{N}~{E})-2-(1,3-dimethylpyrazol-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).