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BioLiP

PDB CCD ID: 9LP
Number of entries in BioLiP: 2
Chemical formula: C27 H30 Cl F2 N3 O5 S
InChI: InChI=1S/C27H30ClF2N3O5S/c28-18-8-6-17(7-9-18)26-32-23-14-21(29)22(30)15-24(23)33(26)25(16-4-2-1-3-5-16)27(34)31-19-10-12-20(13-11-19)38-39(35,36)37/h6-9,14-16,19-20,25H,1-5,10-13H2,(H,31,34)(H,35,36,37)/t19-,20-,25-/m0/s1
InChIKey: SEHWHKGFYAXJEE-RLSLOFABSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O[S](=O)(=O)O[CH]1CC[CH](CC1)NC(=O)[CH](C2CCCCC2)n3c4cc(F)c(F)cc4nc3c5ccc(Cl)cc5
ACDLabs 12.01C1CCCCC1C(C(=O)NC2CCC(CC2)OS(=O)(O)=O)n4c(nc3c4cc(c(c3)F)F)c5ccc(cc5)Cl
OpenEye OEToolkits 2.0.6c1cc(ccc1c2nc3cc(c(cc3n2C(C4CCCCC4)C(=O)NC5CCC(CC5)OS(=O)(=O)O)F)F)Cl
OpenEye OEToolkits 2.0.6c1cc(ccc1c2nc3cc(c(cc3n2[C@@H](C4CCCCC4)C(=O)NC5CCC(CC5)OS(=O)(=O)O)F)F)Cl
CACTVS 3.385O[S](=O)(=O)O[C@@H]1CC[C@H](CC1)NC(=O)[C@H](C2CCCCC2)n3c4cc(F)c(F)cc4nc3c5ccc(Cl)cc5
Name:trans-4-({(2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol-1-yl]-2-cyclohexylacetyl}amino)cyclohexyl hydrogen sulfate
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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