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BioLiP

PDB CCD ID: 15S
Number of entries in BioLiP: 4
Chemical formula: C27 H29 F N4 O3
InChI: InChI=1S/C27H29FN4O3/c1-17(27(35)31-12-9-19(10-13-31)18-5-7-21(28)8-6-18)30-24(33)16-32-14-11-20-3-2-4-22-25(20)23(32)15-29-26(22)34/h2-9,17,23H,10-16H2,1H3,(H,29,34)(H,30,33)/t17-,23-/m0/s1
InChIKey: GXUDQLGOCXKORM-SBUREZEXSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Fc1ccc(cc1)C5=CCN(C(=O)C(NC(=O)CN4C2c3c(cccc3C(=O)NC2)CC4)C)CC5
OpenEye OEToolkits 1.7.6C[C@@H](C(=O)N1CCC(=CC1)c2ccc(cc2)F)NC(=O)CN3CCc4cccc5c4[C@@H]3CNC5=O
CACTVS 3.370C[C@H](NC(=O)CN1CCc2cccc3C(=O)NC[C@H]1c23)C(=O)N4CCC(=CC4)c5ccc(F)cc5
CACTVS 3.370C[CH](NC(=O)CN1CCc2cccc3C(=O)NC[CH]1c23)C(=O)N4CCC(=CC4)c5ccc(F)cc5
OpenEye OEToolkits 1.7.6CC(C(=O)N1CCC(=CC1)c2ccc(cc2)F)NC(=O)CN3CCc4cccc5c4C3CNC5=O
Name:N-{(2S)-1-[4-(4-fluorophenyl)-3,6-dihydropyridin-1(2H)-yl]-1-oxopropan-2-yl}-2-[(9aR)-7-oxo-2,3,7,8,9,9a-hexahydro-1H-benzo[de][1,7]naphthyridin-1-yl]acetamide
ZINC: ZINC000095585844
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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