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BioLiP

PDB CCD ID: TV5
Number of entries in BioLiP: 1
Chemical formula: C27 H25 Cl2 F N2 O4
InChI: InChI=1S/C27H25Cl2FN2O4/c1-25(2,34)17-11-21-23(22(30)12-17)27(36-15-26(35)9-10-26,16-3-5-18(28)6-4-16)32(24(21)33)14-20-8-7-19(29)13-31-20/h3-8,11-13,34-35H,9-10,14-15H2,1-2H3/t27-/m1/s1
InChIKey: LAGWUKAFTJACQB-HHHXNRCGSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)(c1cc2c(c(c1)F)[C@@](N(C2=O)Cc3ccc(cn3)Cl)(c4ccc(cc4)Cl)OCC5(CC5)O)O
CACTVS 3.385CC(C)(O)c1cc(F)c2c(c1)C(=O)N(Cc3ccc(Cl)cn3)[C@@]2(OCC4(O)CC4)c5ccc(Cl)cc5
OpenEye OEToolkits 2.0.7CC(C)(c1cc2c(c(c1)F)C(N(C2=O)Cc3ccc(cn3)Cl)(c4ccc(cc4)Cl)OCC5(CC5)O)O
CACTVS 3.385CC(C)(O)c1cc(F)c2c(c1)C(=O)N(Cc3ccc(Cl)cn3)[C]2(OCC4(O)CC4)c5ccc(Cl)cc5
Name:(3~{R})-2-[(5-chloranylpyridin-2-yl)methyl]-3-(4-chlorophenyl)-4-fluoranyl-3-[(1-oxidanylcyclopropyl)methoxy]-6-(2-oxidanylpropan-2-yl)isoindol-1-one
ChEMBL: CHEMBL4846050
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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