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BioLiP

PDB CCD ID: 9N1
Number of entries in BioLiP: 2
Chemical formula: C29 H37 N3 O3
InChI: InChI=1S/C29H37N3O3/c1-34-22-17-18-23(26(19-22)35-2)28-31-24-15-9-10-16-25(24)32(28)27(20-11-5-3-6-12-20)29(33)30-21-13-7-4-8-14-21/h9-10,15-21,27H,3-8,11-14H2,1-2H3,(H,30,33)/t27-/m0/s1
InChIKey: VLEYYMSDWNFSEN-MHZLTWQESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6COc1ccc(c(c1)OC)c2nc3ccccc3n2[C@@H](C4CCCCC4)C(=O)NC5CCCCC5
ACDLabs 12.01n3c5c(n(C(C(=O)NC1CCCCC1)C2CCCCC2)c3c4ccc(OC)cc4OC)cccc5
CACTVS 3.385COc1ccc(c(OC)c1)c2nc3ccccc3n2[C@@H](C4CCCCC4)C(=O)NC5CCCCC5
OpenEye OEToolkits 2.0.6COc1ccc(c(c1)OC)c2nc3ccccc3n2C(C4CCCCC4)C(=O)NC5CCCCC5
CACTVS 3.385COc1ccc(c(OC)c1)c2nc3ccccc3n2[CH](C4CCCCC4)C(=O)NC5CCCCC5
Name:(2S)-N,2-dicyclohexyl-2-[2-(2,4-dimethoxyphenyl)-1H-benzimidazol-1-yl]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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