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BioLiP

PDB CCD ID: UTI
Number of entries in BioLiP: 27
Chemical formula: C30 H33 Br F N3 O5
InChI: InChI=1S/C30H33BrFN3O5/c1-35(2)13-12-30(36,19-16-25(38-4)34-26(17-19)39-5)27(21-8-7-9-24(37-3)28(21)32)22-15-18-14-20(31)10-11-23(18)33-29(22)40-6/h7-11,14-17,27,36H,12-13H2,1-6H3/t27-,30-/m1/s1
InChIKey: JJEGOJPMKLRSPJ-POURPWNDSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1cc(cc(OC)n1)[C](O)(CCN(C)C)[CH](c2cccc(OC)c2F)c3cc4cc(Br)ccc4nc3OC
CACTVS 3.385COc1cc(cc(OC)n1)[C@](O)(CCN(C)C)[C@H](c2cccc(OC)c2F)c3cc4cc(Br)ccc4nc3OC
OpenEye OEToolkits 2.0.7CN(C)CC[C@@](c1cc(nc(c1)OC)OC)([C@H](c2cccc(c2F)OC)c3cc4cc(ccc4nc3OC)Br)O
OpenEye OEToolkits 2.0.7CN(C)CCC(c1cc(nc(c1)OC)OC)(C(c2cccc(c2F)OC)c3cc4cc(ccc4nc3OC)Br)O
Name:(1~{S},2~{S})-1-(6-bromanyl-2-methoxy-quinolin-3-yl)-2-(2,6-dimethoxypyridin-4-yl)-4-(dimethylamino)-1-(2-fluoranyl-3-methoxy-phenyl)butan-2-ol;
TBAJ-587
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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