SEQ2FUN

BioLiP

PDB CCD ID: E9A
Number of entries in BioLiP: 1
Chemical formula: C27 H35 N2 O3
InChI: InChI=1S/C27H35N2O3/c1-19(2)22-15-14-20(3)16-25(22)32-27(30)17-29-24-13-9-8-12-23(24)28(4)26(29)18-31-21-10-6-5-7-11-21/h5-13,19-20,22,25H,14-18H2,1-4H3/q+1/t20-,22+,25+/m0/s1
InChIKey: HACNGQQLOZYIEB-NIRIFSCTSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[C@H]1CC[C@@H]([C@@H](C1)OC(=O)C[n+]2c3ccccc3n(c2COc4ccccc4)C)C(C)C
CACTVS 3.385C[CH]1CC[CH](C(C)C)[CH](C1)OC(=O)C[n+]2c(COc3ccccc3)n(C)c4ccccc24
OpenEye OEToolkits 2.0.7CC1CCC(C(C1)OC(=O)C[n+]2c3ccccc3n(c2COc4ccccc4)C)C(C)C
CACTVS 3.385C[C@H]1CC[C@H](C(C)C)[C@@H](C1)OC(=O)C[n+]2c(COc3ccccc3)n(C)c4ccccc24
ACDLabs 12.01CC(C)C1CCC(C)CC1OC(=O)C[n+]1c2ccccc2n(C)c1COc1ccccc1
Name:1-methyl-3-(2-{[(1R,2R,5S)-5-methyl-2-(propan-2-yl)cyclohexyl]oxy}-2-oxoethyl)-2-(phenoxymethyl)-1H-1,3-benzimidazol-3-ium
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).