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BioLiP

PDB CCD ID: 2U9
Number of entries in BioLiP: 2
Chemical formula: C16 H18 N2 O4 S2
InChI: InChI=1S/C16H18N2O4S2/c1-11-2-4-13(5-3-11)22-8-15-18-14(9-23-15)16(19)17-12-6-7-24(20,21)10-12/h2-5,9,12H,6-8,10H2,1H3,(H,17,19)/t12-/m0/s1
InChIKey: VINDBUONEPJWMV-LBPRGKRZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2Cc1ccc(cc1)OCc2nc(cs2)C(=O)N[C@H]3CCS(=O)(=O)C3
CACTVS 3.385Cc1ccc(OCc2scc(n2)C(=O)N[CH]3CC[S](=O)(=O)C3)cc1
OpenEye OEToolkits 1.9.2Cc1ccc(cc1)OCc2nc(cs2)C(=O)NC3CCS(=O)(=O)C3
ACDLabs 12.01O=S3(=O)CCC(NC(=O)c1nc(sc1)COc2ccc(cc2)C)C3
CACTVS 3.385Cc1ccc(OCc2scc(n2)C(=O)N[C@H]3CC[S](=O)(=O)C3)cc1
Name:N-[(3S)-1,1-dioxidotetrahydrothiophen-3-yl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide
ZINC: ZINC000008734310
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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