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BioLiP

PDB CCD ID: 0GX
Number of entries in BioLiP: 8
Chemical formula: C23 H28 Br F N2 O2 S
InChI: InChI=1S/C23H28BrFN2O2S/c1-3-8-29-23-20(24)13(2)21(30-23)22(28)27-16-5-6-17(27)11-15(10-16)18-9-14(12-26)4-7-19(18)25/h4,7,9,15-17H,3,5-6,8,10-12,26H2,1-2H3/t15-,16-,17+
InChIKey: SZKGHXMOYDKXPX-OSYLJGHBSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Fc1ccc(cc1C3CC4N(C(=O)c2sc(OCCC)c(Br)c2C)C(C3)CC4)CN
OpenEye OEToolkits 1.7.6CCCOc1c(c(c(s1)C(=O)N2[C@@H]3CC[C@H]2CC(C3)c4cc(ccc4F)CN)C)Br
CACTVS 3.370CCCOc1sc(c(C)c1Br)C(=O)N2[CH]3CC[CH]2CC(C3)c4cc(CN)ccc4F
OpenEye OEToolkits 1.7.6CCCOc1c(c(c(s1)C(=O)N2C3CCC2CC(C3)c4cc(ccc4F)CN)C)Br
CACTVS 3.370CCCOc1sc(c(C)c1Br)C(=O)N2[C@@H]3CC[C@H]2CC(C3)c4cc(CN)ccc4F
Name:{(3-exo)-3-[5-(aminomethyl)-2-fluorophenyl]-8-azabicyclo[3.2.1]oct-8-yl}(4-bromo-3-methyl-5-propoxythiophen-2-yl)methanone
ZINC: ZINC000263621066
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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