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BioLiP Library

PDB CCD ID: 4TM
Number of entries in BioLiP: 13
Chemical formula: C17 H20 N2 O3 S
InChI: InChI=1S/C17H20N2O3S/c1-17(2,3)16(21)18-14(15(20)19-22)12-6-4-11(5-7-12)13-8-9-23-10-13/h4-10,14,22H,1-3H3,(H,18,21)(H,19,20)/t14-/m1/s1
InChIKey: MHNLFRWKFJGARR-CQSZACIVSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)(C)C(=O)N[C@@H](C(=O)NO)c1ccc(cc1)c2cscc2
OpenEye OEToolkits 1.9.2CC(C)(C)C(=O)NC(c1ccc(cc1)c2ccsc2)C(=O)NO
CACTVS 3.385CC(C)(C)C(=O)N[CH](C(=O)NO)c1ccc(cc1)c2cscc2
ACDLabs 12.01CC(C)(C(NC(c1ccc(cc1)c2ccsc2)C(=O)NO)=O)C
OpenEye OEToolkits 1.9.2CC(C)(C)C(=O)N[C@H](c1ccc(cc1)c2ccsc2)C(=O)NO
Name:N-{(1R)-2-(hydroxyamino)-2-oxo-1-[4-(thiophen-3-yl)phenyl]ethyl}-2,2-dimethylpropanamide
ZINC: ZINC000584904962
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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