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BioLiP

PDB CCD ID: VIF
Number of entries in BioLiP: 0
Chemical formula: C28 H38 F N3 O6
InChI: InChI=1S/C28H38FN3O6/c1-17(2)26-19(4)9-10-24(34)30-11-5-7-18(3)13-21(33)14-20(29)15-25-31-22(16-37-25)27(35)32-12-6-8-23(32)28(36)38-26/h5,7,9-10,13,16-17,19-21,23,26,33H,6,8,11-12,14-15H2,1-4H3,(H,30,34)/b7-5+,10-9+,18-13+/t19-,20-,21-,23-,26-/m1/s1
InChIKey: DFSJQGCLWZVMOD-IQIMCDJDSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)[C@H]1OC(=O)[C@H]2CCCN2C(=O)c3coc(C[C@H](F)C[C@H](O)/C=C(C)/C=C/CNC(=O)\C=C\[C@H]1C)n3
ACDLabs 12.01O=C2N1CCCC1C(=O)OC(C(C=CC(=O)NCC=CC(=CC(O)CC(F)Cc3nc2co3)C)C)C(C)C
OpenEye OEToolkits 1.9.2CC1C=CC(=O)NCC=CC(=CC(CC(Cc2nc(co2)C(=O)N3CCCC3C(=O)OC1C(C)C)F)O)C
OpenEye OEToolkits 1.9.2C[C@@H]1/C=C/C(=O)NC/C=C/C(=C/[C@H](C[C@H](Cc2nc(co2)C(=O)N3CCC[C@@H]3C(=O)O[C@@H]1C(C)C)F)O)/C
CACTVS 3.385CC(C)[CH]1OC(=O)[CH]2CCCN2C(=O)c3coc(C[CH](F)C[CH](O)C=C(C)C=CCNC(=O)C=C[CH]1C)n3
Name:Flopristin
ChEMBL: CHEMBL4455473
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)(download the PDF file).
  • 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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