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BioLiP

PDB CCD ID: IX6
Number of entries in BioLiP: 5
Chemical formula: C30 H32 F N3 O6 S
InChI: InChI=1S/C30H32FN3O6S/c1-16(2)14-39-19-10-11-20(21(31)12-19)27-28-22(13-30(5,6)15-41(28,37)38)33-26-23(8-7-9-24(26)35)34(27)29(36)25-17(3)40-18(4)32-25/h7-12,27,33,35H,1,13-15H2,2-6H3/t27-/m0/s1
InChIKey: NNKOFEVRZHVHLU-MHZLTWQESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1c(nc(o1)C)C(=O)N2c3cccc(c3NC4=C([C@@H]2c5ccc(cc5F)OCC(=C)C)S(=O)(=O)CC(C4)(C)C)O
OpenEye OEToolkits 1.5.0Cc1c(nc(o1)C)C(=O)N2c3cccc(c3NC4=C(C2c5ccc(cc5F)OCC(=C)C)S(=O)(=O)CC(C4)(C)C)O
CACTVS 3.341CC(=C)COc1ccc([C@@H]2N(C(=O)c3nc(C)oc3C)c4cccc(O)c4NC5=C2[S](=O)(=O)CC(C)(C)C5)c(F)c1
ACDLabs 10.04Fc1cc(OCC(=C)/C)ccc1C4C5=C(Nc2c(O)cccc2N4C(=O)c3nc(oc3C)C)CC(CS5(=O)=O)(C)C
CACTVS 3.341CC(=C)COc1ccc([CH]2N(C(=O)c3nc(C)oc3C)c4cccc(O)c4NC5=C2[S](=O)(=O)CC(C)(C)C5)c(F)c1
Name:(11S)-10-[(2,5-dimethyl-1,3-oxazol-4-yl)carbonyl]-11-{2-fluoro-4-[(2-methylprop-2-en-1-yl)oxy]phenyl}-3,3-dimethyl-2,3,4,5,10,11-hexahydrothiopyrano[3,2-b][1,5]benzodiazepin-6-ol 1,1-dioxide
ZINC: ZINC000103546563
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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