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BioLiP Library

PDB CCD ID: 4NH
Number of entries in BioLiP: 2
Chemical formula: C17 H23 N3 O5 S2
InChI: InChI=1S/C17H23N3O5S2/c1-17(2)15(16(21)19-22)20(10-12-26-17)27(23,24)14-7-5-13(6-8-14)25-11-4-3-9-18/h5-8,15,22H,9-12,18H2,1-2H3,(H,19,21)/t15-/m0/s1
InChIKey: AANXPIMDONQTQF-HNNXBMFYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1(C(N(CCS1)S(=O)(=O)c2ccc(cc2)OCC#CCN)C(=O)NO)C
CACTVS 3.341CC1(C)SCCN([C@H]1C(=O)NO)[S](=O)(=O)c2ccc(OCC#CCN)cc2
OpenEye OEToolkits 1.5.0CC1([C@@H](N(CCS1)S(=O)(=O)c2ccc(cc2)OCC#CCN)C(=O)NO)C
CACTVS 3.341CC1(C)SCCN([CH]1C(=O)NO)[S](=O)(=O)c2ccc(OCC#CCN)cc2
ACDLabs 10.04O=S(=O)(N1C(C(=O)NO)C(SCC1)(C)C)c2ccc(OCC#CCN)cc2
Name:4-({4-[(4-AMINOBUT-2-YNYL)OXY]PHENYL}SULFONYL)-N-HYDROXY-2,2-DIMETHYLTHIOMORPHOLINE-3-CARBOXAMIDE
ChEMBL: CHEMBL202839
DrugBank: DB07121
ZINC: ZINC000016051763
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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