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BioLiP

PDB CCD ID: A1AL2
Number of entries in BioLiP: 4
Chemical formula: C6 H9 N O5 S
InChI: InChI=1S/C6H9NO5S/c8-5(9)3-4(6(10)11)13-2-1-7-12/h1,4,12H,2-3H2,(H,8,9)(H,10,11)/b7-1-/t4-/m1/s1
InChIKey: QOSDLCYIAHKDCK-AMNQULHDSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385ON=CCS[CH](CC(O)=O)C(O)=O
ACDLabs 12.01OC(=O)CC(SC/C=N\O)C(=O)O
OpenEye OEToolkits 2.0.7C(C=NO)SC(CC(=O)O)C(=O)O
CACTVS 3.385O\N=C/CS[C@H](CC(O)=O)C(O)=O
OpenEye OEToolkits 2.0.7C(/C=N\O)S[C@H](CC(=O)O)C(=O)O
Name:(2R)-2-{[(2Z)-2-(hydroxyimino)ethyl]sulfanyl}butanedioic acid
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).
  • 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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