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BioLiP Library

PDB CCD ID: 8DH
Number of entries in BioLiP: 1
Chemical formula: C8 H17 N3 O3 S
InChI: InChI=1S/C8H17N3O3S/c1-7(2)10(3)15(13,14)11-5-4-9-8(12)6-11/h7H,4-6H2,1-3H3,(H,9,12)
InChIKey: VTMVBMKVPGBHRQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)N(C)[S](=O)(=O)N1CCNC(=O)C1
OpenEye OEToolkits 2.0.7CC(C)N(C)S(=O)(=O)N1CCNC(=O)C1
ACDLabs 12.01O=C1CN(CCN1)S(=O)(=O)N(C)C(C)C
Name:N-methyl-3-oxo-N-(propan-2-yl)piperazine-1-sulfonamide
ZINC: ZINC000065427674
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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