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BioLiP Library

PDB CCD ID: CCW
Number of entries in BioLiP: 2
Chemical formula: C8 H17 N3 O4 S
InChI: InChI=1S/C8H17N3O4S/c1-16(14,15)5-7(10)11-4-2-3-6(9)8(12)13/h6H,2-5,9H2,1H3,(H2,10,11)(H,12,13)/t6-/m0/s1
InChIKey: ABSOUQYCCCLTCI-LURJTMIESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CS(=O)(=O)CC(=NCCCC(C(=O)O)N)N
OpenEye OEToolkits 1.7.6CS(=O)(=O)C/C(=N\CCC[C@@H](C(=O)O)N)/N
ACDLabs 12.01O=S(=O)(CC(=N/CCCC(C(=O)O)N)\N)C
CACTVS 3.385C[S](=O)(=O)CC(N)=NCCC[C@H](N)C(O)=O
CACTVS 3.385C[S](=O)(=O)CC(N)=NCCC[CH](N)C(O)=O
Name:(S)-2-Amino-5-(2-(methylsulfonyl)acetimidamido)pentanoic acid
ZINC: ZINC000231429006
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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