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BioLiP

PDB CCD ID: 9KY
Number of entries in BioLiP: 2
Chemical formula: C28 H35 N3 O2
InChI: InChI=1S/C28H35N3O2/c32-19-20-15-17-22(18-16-20)27-30-24-13-7-8-14-25(24)31(27)26(21-9-3-1-4-10-21)28(33)29-23-11-5-2-6-12-23/h7-8,13-18,21,23,26,32H,1-6,9-12,19H2,(H,29,33)/t26-/m0/s1
InChIKey: VNQAIQZVCULCDE-SANMLTNESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc2c(c1)nc(n2C(C3CCCCC3)C(=O)NC4CCCCC4)c5ccc(cc5)CO
CACTVS 3.385OCc1ccc(cc1)c2nc3ccccc3n2[C@@H](C4CCCCC4)C(=O)NC5CCCCC5
ACDLabs 12.01n3c5c(n(C(C(NC1CCCCC1)=O)C2CCCCC2)c3c4ccc(cc4)CO)cccc5
OpenEye OEToolkits 2.0.6c1ccc2c(c1)nc(n2[C@@H](C3CCCCC3)C(=O)NC4CCCCC4)c5ccc(cc5)CO
CACTVS 3.385OCc1ccc(cc1)c2nc3ccccc3n2[CH](C4CCCCC4)C(=O)NC5CCCCC5
Name:(2S)-N,2-dicyclohexyl-2-{2-[4-(hydroxymethyl)phenyl]-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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