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BioLiP

PDB CCD ID: 9N4
Number of entries in BioLiP: 2
Chemical formula: C31 H35 N3 O3
InChI: InChI=1S/C31H35N3O3/c1-20-11-10-12-21(2)28(20)33-31(35)29(22-13-6-5-7-14-22)34-26-16-9-8-15-25(26)32-30(34)24-18-17-23(36-3)19-27(24)37-4/h8-12,15-19,22,29H,5-7,13-14H2,1-4H3,(H,33,35)/t29-/m0/s1
InChIKey: AZPPBUOGTWKZCA-LJAQVGFWSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1ccc(c(OC)c1)c2nc3ccccc3n2[CH](C4CCCCC4)C(=O)Nc5c(C)cccc5C
ACDLabs 12.01n3c5c(n(C(C(=O)Nc1c(C)cccc1C)C2CCCCC2)c3c4ccc(cc4OC)OC)cccc5
OpenEye OEToolkits 2.0.6Cc1cccc(c1NC(=O)[C@H](C2CCCCC2)n3c4ccccc4nc3c5ccc(cc5OC)OC)C
OpenEye OEToolkits 2.0.6Cc1cccc(c1NC(=O)C(C2CCCCC2)n3c4ccccc4nc3c5ccc(cc5OC)OC)C
CACTVS 3.385COc1ccc(c(OC)c1)c2nc3ccccc3n2[C@@H](C4CCCCC4)C(=O)Nc5c(C)cccc5C
Name:(2S)-2-cyclohexyl-2-[2-(2,4-dimethoxyphenyl)-1H-benzimidazol-1-yl]-N-(2,6-dimethylphenyl)acetamide
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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