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BioLiP

PDB CCD ID: 9ND
Number of entries in BioLiP: 2
Chemical formula: C27 H24 Cl F2 N3 O
InChI: InChI=1S/C27H24ClF2N3O/c28-19-13-11-18(12-14-19)26-32-23-15-21(29)22(30)16-24(23)33(26)25(17-7-3-1-4-8-17)27(34)31-20-9-5-2-6-10-20/h2,5-6,9-17,25H,1,3-4,7-8H2,(H,31,34)/t25-/m0/s1
InChIKey: ARWUUCFDBAFWCD-VWLOTQADSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc(cc1)NC(=O)[C@H](C2CCCCC2)n3c4cc(c(cc4nc3c5ccc(cc5)Cl)F)F
CACTVS 3.385Fc1cc2nc(n([CH](C3CCCCC3)C(=O)Nc4ccccc4)c2cc1F)c5ccc(Cl)cc5
ACDLabs 12.01n3(C(C(=O)Nc1ccccc1)C2CCCCC2)c5cc(c(F)cc5nc3c4ccc(cc4)Cl)F
OpenEye OEToolkits 2.0.6c1ccc(cc1)NC(=O)C(C2CCCCC2)n3c4cc(c(cc4nc3c5ccc(cc5)Cl)F)F
CACTVS 3.385Fc1cc2nc(n([C@@H](C3CCCCC3)C(=O)Nc4ccccc4)c2cc1F)c5ccc(Cl)cc5
Name:(2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol-1-yl]-2-cyclohexyl-N-phenylacetamide
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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