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BioLiP

PDB CCD ID: UWL
Number of entries in BioLiP: 1
Chemical formula: C26 H28 Cl F N4 O2
InChI: InChI=1S/C26H28ClFN4O2/c1-3-20-22(10-7-16(2)29-20)34-15-24(33)32-13-11-21-26(31-12-5-4-6-23(31)30-21)25(32)18-9-8-17(27)14-19(18)28/h7-10,14,25H,3-6,11-13,15H2,1-2H3/t25-/m0/s1
InChIKey: DWIGWIZFMAXRAR-VWLOTQADSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCc1nc(C)ccc1OCC(=O)N2CCc3nc4CCCCn4c3[C@@H]2c5ccc(Cl)cc5F
OpenEye OEToolkits 2.0.7CCc1c(ccc(n1)C)OCC(=O)N2CCc3c(n4c(n3)CCCC4)C2c5ccc(cc5F)Cl
OpenEye OEToolkits 2.0.7CCc1c(ccc(n1)C)OCC(=O)N2CCc3c(n4c(n3)CCCC4)[C@@H]2c5ccc(cc5F)Cl
CACTVS 3.385CCc1nc(C)ccc1OCC(=O)N2CCc3nc4CCCCn4c3[CH]2c5ccc(Cl)cc5F
Name:1-[(3~{S})-3-(4-chloranyl-2-fluoranyl-phenyl)-1,4,8-triazatricyclo[7.4.0.0^{2,7}]trideca-2(7),8-dien-4-yl]-2-(2-ethyl-6-methyl-pyridin-3-yl)oxy-ethanone
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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