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BioLiP

PDB CCD ID: 03I
Number of entries in BioLiP: 2
Chemical formula: C25 H34 N2 O6 S
InChI: InChI=1S/C25H34N2O6S/c1-25(24(28)26-29,34(2,30)31)13-12-20-4-6-21(7-5-20)22-8-10-23(11-9-22)33-17-3-14-27-15-18-32-19-16-27/h4-11,29H,3,12-19H2,1-2H3,(H,26,28)/t25-/m1/s1
InChIKey: GGIDQMXKOSYOHO-RUZDIDTESA-N
SMILES:
SoftwareSMILES
CACTVS 3.370C[C](CCc1ccc(cc1)c2ccc(OCCCN3CCOCC3)cc2)(C(=O)NO)[S](C)(=O)=O
CACTVS 3.370C[C@@](CCc1ccc(cc1)c2ccc(OCCCN3CCOCC3)cc2)(C(=O)NO)[S](C)(=O)=O
ACDLabs 12.01O=S(=O)(C)C(C(=O)NO)(C)CCc1ccc(cc1)c3ccc(OCCCN2CCOCC2)cc3
OpenEye OEToolkits 1.7.2CC(CCc1ccc(cc1)c2ccc(cc2)OCCCN3CCOCC3)(C(=O)NO)S(=O)(=O)C
OpenEye OEToolkits 1.7.2C[C@@](CCc1ccc(cc1)c2ccc(cc2)OCCCN3CCOCC3)(C(=O)NO)S(=O)(=O)C
Name:(2R)-N-hydroxy-2-methyl-2-(methylsulfonyl)-4-{4'-[3-(morpholin-4-yl)propoxy]biphenyl-4-yl}butanamide
ChEMBL: CHEMBL1956144
ZINC: ZINC000073298364
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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