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BioLiP

PDB CCD ID: 87J
Number of entries in BioLiP: 1
Chemical formula: C28 H22 Cl F3 N4 O4 S
InChI: InChI=1S/C28H22ClF3N4O4S/c1-36-15-33-14-23(36)27(37,18-7-11-22(34-13-18)28(30,31)32)17-6-10-21-20(12-17)25(29)24(26(35-21)40-2)16-4-8-19(9-5-16)41(3,38)39/h4-15,37H,1-3H3/t27-/m0/s1
InChIKey: GBSZBTDJEFDZLG-MHZLTWQESA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1nc2ccc(cc2c(Cl)c1c3ccc(cc3)[S](C)(=O)=O)[C@](O)(c4ccc(nc4)C(F)(F)F)c5cncn5C
OpenEye OEToolkits 2.0.6Cn1cncc1C(c2ccc3c(c2)c(c(c(n3)OC)c4ccc(cc4)S(=O)(=O)C)Cl)(c5ccc(nc5)C(F)(F)F)O
CACTVS 3.385COc1nc2ccc(cc2c(Cl)c1c3ccc(cc3)[S](C)(=O)=O)[C](O)(c4ccc(nc4)C(F)(F)F)c5cncn5C
OpenEye OEToolkits 2.0.6Cn1cncc1[C@](c2ccc3c(c2)c(c(c(n3)OC)c4ccc(cc4)S(=O)(=O)C)Cl)(c5ccc(nc5)C(F)(F)F)O
ACDLabs 12.01c1cc(ccc1c3c(c2cc(ccc2nc3OC)C(c4ccc(C(F)(F)F)nc4)(c5cncn5C)O)Cl)S(C)(=O)=O
Name:(S)-{4-chloro-2-methoxy-3-[4-(methylsulfonyl)phenyl]quinolin-6-yl}(1-methyl-1H-imidazol-5-yl)[6-(trifluoromethyl)pyridin-3-yl]methanol
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)(download the PDF file).
  • 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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