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BioLiP

PDB CCD ID: 15R
Number of entries in BioLiP: 4
Chemical formula: C33 H30 F N5 O4
InChI: InChI=1S/C33H30FN5O4/c34-26-9-8-19(17-27-22-5-1-2-6-23(22)31(41)37-36-27)16-25(26)33(43)38-13-10-21(11-14-38)32(42)39-15-12-20-4-3-7-24-29(20)28(39)18-35-30(24)40/h1-9,16,21,28H,10-15,17-18H2,(H,35,40)(H,37,41)/t28-/m0/s1
InChIKey: CSCBNPVHZXDTDS-NDEPHWFRSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc2c(c1)C(=NNC2=O)Cc3ccc(c(c3)C(=O)N4CCC(CC4)C(=O)N5CCc6cccc7c6C5CNC7=O)F
ACDLabs 12.01O=C7c1cccc6c1C(N(C(=O)C5CCN(C(=O)c2c(F)ccc(c2)CC4=NNC(=O)c3c4cccc3)CC5)CC6)CN7
CACTVS 3.370Fc1ccc(CC2=NNC(=O)c3ccccc23)cc1C(=O)N4CCC(CC4)C(=O)N5CCc6cccc7C(=O)NC[CH]5c67
OpenEye OEToolkits 1.7.6c1ccc2c(c1)C(=NNC2=O)Cc3ccc(c(c3)C(=O)N4CCC(CC4)C(=O)N5CCc6cccc7c6[C@@H]5CNC7=O)F
CACTVS 3.370Fc1ccc(CC2=NNC(=O)c3ccccc23)cc1C(=O)N4CCC(CC4)C(=O)N5CCc6cccc7C(=O)NC[C@H]5c67
Name:(9aR)-1-[(1-{2-fluoro-5-[(4-oxo-3,4-dihydrophthalazin-1-yl)methyl]benzoyl}piperidin-4-yl)carbonyl]-1,2,3,8,9,9a-hexahydro-7H-benzo[de][1,7]naphthyridin-7-one
ZINC: ZINC000095582651
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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