SEQ2FUN

BioLiP

PDB CCD ID: HI8
Number of entries in BioLiP: 4
Chemical formula: C23 H26 N4 O2
InChI: InChI=1S/C23H26N4O2/c1-14(22(2,3)4)27-18-13-15(11-12-17(18)24-21(27)29)19-25-20(28)23(5,26-19)16-9-7-6-8-10-16/h6-14H,1-5H3,(H,24,29)(H,25,26,28)/t14-,23+/m1/s1
InChIKey: AYFDMSNHRFJPTL-FATZIPQQSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C(C)(C)C)N1c2cc(ccc2NC1=O)C3=NC(=O)C(N3)(C)c4ccccc4
ACDLabs 12.01O=C1N=C(NC1(C)c1ccccc1)c1ccc2NC(=O)N(c2c1)C(C)C(C)(C)C
CACTVS 3.385C[C@@H](N1C(=O)Nc2ccc(cc12)C3=NC(=O)[C@@](C)(N3)c4ccccc4)C(C)(C)C
OpenEye OEToolkits 2.0.7C[C@H](C(C)(C)C)N1c2cc(ccc2NC1=O)C3=NC(=O)[C@](N3)(C)c4ccccc4
CACTVS 3.385C[CH](N1C(=O)Nc2ccc(cc12)C3=NC(=O)[C](C)(N3)c4ccccc4)C(C)(C)C
Name:(6M)-1-[(2R)-3,3-dimethylbutan-2-yl]-6-[(5S)-5-methyl-4-oxo-5-phenyl-4,5-dihydro-1H-imidazol-2-yl]-1,3-dihydro-2H-benzimidazol-2-one
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).