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BioLiP

PDB CCD ID: 9MS
Number of entries in BioLiP: 2
Chemical formula: C29 H35 Cl F N3 O2
InChI: InChI=1S/C29H35ClFN3O2/c1-19-16-21(30)12-15-26(19)36-18-27-33-24-14-13-22(31)17-25(24)34(27)28(20-8-4-2-5-9-20)29(35)32-23-10-6-3-7-11-23/h12-17,20,23,28H,2-11,18H2,1H3,(H,32,35)/t28-/m0/s1
InChIKey: MAXDJYGVHNACQO-NDEPHWFRSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c43n(C(C(=O)NC1CCCCC1)C2CCCCC2)c(nc3ccc(c4)F)COc5ccc(cc5C)Cl
OpenEye OEToolkits 2.0.6Cc1cc(ccc1OCc2nc3ccc(cc3n2C(C4CCCCC4)C(=O)NC5CCCCC5)F)Cl
CACTVS 3.385Cc1cc(Cl)ccc1OCc2nc3ccc(F)cc3n2[CH](C4CCCCC4)C(=O)NC5CCCCC5
CACTVS 3.385Cc1cc(Cl)ccc1OCc2nc3ccc(F)cc3n2[C@@H](C4CCCCC4)C(=O)NC5CCCCC5
OpenEye OEToolkits 2.0.6Cc1cc(ccc1OCc2nc3ccc(cc3n2[C@@H](C4CCCCC4)C(=O)NC5CCCCC5)F)Cl
Name:(2S)-2-{2-[(4-chloro-2-methylphenoxy)methyl]-6-fluoro-1H-benzimidazol-1-yl}-N,2-dicyclohexylacetamide
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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