SEQ2FUN

BioLiP

PDB CCD ID: 1M0
Number of entries in BioLiP: 1
Chemical formula: C38 H32 N4 O
InChI: InChI=1S/C38H32N4O/c1-2-13-31(42-36-21-12-10-19-34(36)40-38(42)29-16-7-4-8-17-29)27-43-32-24-22-30(23-25-32)37-39-33-18-9-11-20-35(33)41(37)26-28-14-5-3-6-15-28/h2-12,14-25,31H,1,13,26-27H2/t31-/m1/s1
InChIKey: VETKHSOXOHNPCG-WJOKGBTCSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6C=CCC(COc1ccc(cc1)c2nc3ccccc3n2Cc4ccccc4)n5c6ccccc6nc5c7ccccc7
CACTVS 3.370C=CC[CH](COc1ccc(cc1)c2nc3ccccc3n2Cc4ccccc4)n5c6ccccc6nc5c7ccccc7
ACDLabs 12.01n2c1ccccc1n(c2c6ccc(OCC(n4c5ccccc5nc4c3ccccc3)C\C=C)cc6)Cc7ccccc7
CACTVS 3.370
OpenEye OEToolkits 1.7.6		C=CC[C@H](COc1ccc(cc1)c2nc3ccccc3n2Cc4ccccc4)n5c6ccccc6nc5c7ccccc7
Name:1-benzyl-2-(4-{[(2R)-2-(2-phenyl-1H-benzimidazol-1-yl)pent-4-en-1-yl]oxy}phenyl)-1H-benzimidazole
ZINC: ZINC000098207989
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).