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BioLiP

PDB CCD ID: 10H
Number of entries in BioLiP: 1
Chemical formula: C16 H20 N2 O3 S
InChI: InChI=1S/C16H20N2O3S/c1-13-5-2-3-12-18(13)22(20,21)15-9-7-14(8-10-15)17-11-4-6-16(17)19/h4,7-11,13H,2-3,5-6,12H2,1H3/t13-/m1/s1
InChIKey: MCVNUKURBWEELF-CYBMUJFWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6C[C@@H]1CCCCN1S(=O)(=O)c2ccc(cc2)N3C=CCC3=O
ACDLabs 12.01O=S(=O)(c2ccc(N1C=CCC1=O)cc2)N3C(C)CCCC3
OpenEye OEToolkits 1.7.6CC1CCCCN1S(=O)(=O)c2ccc(cc2)N3C=CCC3=O
CACTVS 3.370C[C@@H]1CCCCN1[S](=O)(=O)c2ccc(cc2)N3C=CCC3=O
CACTVS 3.370C[CH]1CCCCN1[S](=O)(=O)c2ccc(cc2)N3C=CCC3=O
Name:1-(4-{[(2R)-2-methylpiperidin-1-yl]sulfonyl}phenyl)-1,3-dihydro-2H-pyrrol-2-one
ZINC: ZINC000103521245
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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