SEQ2FUN

BioLiP

PDB CCD ID: A1ILN
Number of entries in BioLiP: 1
Chemical formula: C31 H30 N6 O2
InChI: InChI=1S/C31H30N6O2/c1-2-29(38)36-16-8-7-10-23(20-36)37-28-13-6-5-12-26(28)34-31(37)35-30(39)21-14-15-33-27(17-21)25-19-32-18-22-9-3-4-11-24(22)25/h3-6,9,11-15,17-19,23H,2,7-8,10,16,20H2,1H3,(H,34,35,39)
InChIKey: CMVAZUNFJIFADZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCC(=O)N1CCCC[CH](C1)N2C(Nc3ccccc23)=NC(=O)c4ccnc(c4)c5cncc6ccccc56
OpenEye OEToolkits 2.0.7CCC(=O)N1CCCCC(C1)N2c3ccccc3NC2=NC(=O)c4ccnc(c4)c5cncc6c5cccc6
OpenEye OEToolkits 2.0.7CCC(=O)N1CCCC[C@H](C1)N\2c3ccccc3N/C2=N\C(=O)c4ccnc(c4)c5cncc6c5cccc6
CACTVS 3.385CCC(=O)N1CCCC[C@H](C1)N2C(Nc3ccccc23)=NC(=O)c4ccnc(c4)c5cncc6ccccc56
Name:(~{N}~{E})-2-isoquinolin-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).