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BioLiP

PDB CCD ID: H2H
Number of entries in BioLiP: 1
Chemical formula: C19 H22 F N3 O6 S
InChI: InChI=1S/C19H22FN3O6S/c1-19(17(24)21-26,30(3,27)28)6-7-22-11-13-8-12(10-23(13)18(22)25)15-5-4-14(29-2)9-16(15)20/h4-5,8-10,26H,6-7,11H2,1-3H3,(H,21,24)/t19-/m1/s1
InChIKey: ICRQKLIZNPTHKX-LJQANCHMSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(CCN1Cc2cc(cn2C1=O)c3ccc(cc3F)OC)(C(=O)NO)S(=O)(=O)C
CACTVS 3.385COc1ccc(c(F)c1)c2cn3C(=O)N(CC[C](C)(C(=O)NO)[S](C)(=O)=O)Cc3c2
CACTVS 3.385COc1ccc(c(F)c1)c2cn3C(=O)N(CC[C@](C)(C(=O)NO)[S](C)(=O)=O)Cc3c2
OpenEye OEToolkits 2.0.6C[C@@](CCN1Cc2cc(cn2C1=O)c3ccc(cc3F)OC)(C(=O)NO)S(=O)(=O)C
Name:(2~{R})-4-[6-(2-fluoranyl-4-methoxy-phenyl)-3-oxidanylidene-1~{H}-pyrrolo[1,2-c]imidazol-2-yl]-2-methyl-2-methylsulfonyl-~{N}-oxidanyl-butanamide
ChEMBL: CHEMBL3752631
ZINC: ZINC000653779447
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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