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BioLiP

PDB CCD ID: 9LA
Number of entries in BioLiP: 2
Chemical formula: C28 H25 Cl F2 N2 O3
InChI: InChI=1S/C28H25ClF2N2O3/c29-20-10-6-18(7-11-20)27-32-24-14-22(30)23(31)15-25(24)33(27)26(17-4-2-1-3-5-17)16-36-21-12-8-19(9-13-21)28(34)35/h6-15,17,26H,1-5,16H2,(H,34,35)/t26-/m1/s1
InChIKey: DLAMZHRFSSYYFX-AREMUKBSSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc(ccc1c2nc3cc(c(cc3n2C(COc4ccc(cc4)C(=O)O)C5CCCCC5)F)F)Cl
ACDLabs 12.01n3(C(C1CCCCC1)COc2ccc(cc2)C(O)=O)c5cc(F)c(cc5nc3c4ccc(cc4)Cl)F
CACTVS 3.385OC(=O)c1ccc(OC[CH](C2CCCCC2)n3c4cc(F)c(F)cc4nc3c5ccc(Cl)cc5)cc1
OpenEye OEToolkits 2.0.6c1cc(ccc1c2nc3cc(c(cc3n2[C@H](COc4ccc(cc4)C(=O)O)C5CCCCC5)F)F)Cl
CACTVS 3.385OC(=O)c1ccc(OC[C@H](C2CCCCC2)n3c4cc(F)c(F)cc4nc3c5ccc(Cl)cc5)cc1
Name:4-{(2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol-1-yl]-2-cyclohexylethoxy}benzoic acid
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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