SEQ2FUN

BioLiP

PDB CCD ID: 909
Number of entries in BioLiP: 1
Chemical formula: C27 H30 N6 O2
InChI: InChI=1S/C27H30N6O2/c1-16-24(17(2)34)25(19-5-7-20(8-6-19)29-18(3)35)26(28-16)27-30-22-10-9-21(15-23(22)31-27)33-13-11-32(4)12-14-33/h5-10,15,28H,11-14H2,1-4H3,(H,29,35)(H,30,31)
InChIKey: LLOIMHBHMFEZKV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c(c(c([nH]1)c2[nH]c3cc(ccc3n2)N4CCN(CC4)C)c5ccc(cc5)NC(=O)C)C(=O)C
CACTVS 3.385CN1CCN(CC1)c2ccc3nc([nH]c3c2)c4[nH]c(C)c(C(C)=O)c4c5ccc(NC(C)=O)cc5
Name:N-[4-[4-ethanoyl-5-methyl-2-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrrol-3-yl]phenyl]ethanamide
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).