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BioLiP

PDB CCD ID: 3GE
Number of entries in BioLiP: 1
Chemical formula: C9 H15 N O6 S
InChI: InChI=1S/C9H15NO6S/c1-9(2,17(15)16)7(8(13)14)10-3-6(4-11)5-12/h3-4,7,10,12H,5H2,1-2H3,(H,13,14)(H,15,16)/b6-3-/t7-/m0/s1
InChIKey: RSKLLQJITLFPCX-NFNQMPKISA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)([C@@H](N/C=C(CO)/C=O)C(O)=O)[S](O)=O
ACDLabs 12.01O=S(O)C(C)(C)C(N\C=C(/CO)C=O)C(=O)O
OpenEye OEToolkits 2.0.7CC(C)(C(C(=O)O)NC=C(CO)C=O)S(=O)O
CACTVS 3.385CC(C)([CH](NC=C(CO)C=O)C(O)=O)[S](O)=O
OpenEye OEToolkits 2.0.7CC(C)([C@H](C(=O)O)N/C=C(\CO)/C=O)S(=O)O
Name:N-[(1E)-2-formyl-3-hydroxyprop-1-en-1-yl]-3-[(S)-sulfino]-D-valine
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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