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BioLiP

PDB CCD ID: 1KM
Number of entries in BioLiP: 8
Chemical formula: C6 H14 N O6 P S
InChI: InChI=1S/C6H14NO6PS/c1-3(8)6(14(11,12)13)15-2-4(7)5(9)10/h3-4,6,8H,2,7H2,1H3,(H,9,10)(H2,11,12,13)/t3-,4-,6+/m0/s1
InChIKey: ACZNEKUZDVGTFM-RVJQKOHUSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6C[C@@H]([C@H](P(=O)(O)O)SC[C@@H](C(=O)O)N)O
OpenEye OEToolkits 1.7.6CC(C(P(=O)(O)O)SCC(C(=O)O)N)O
CACTVS 3.370C[C@H](O)[C@@H](SC[C@H](N)C(O)=O)[P](O)(O)=O
CACTVS 3.370C[CH](O)[CH](SC[CH](N)C(O)=O)[P](O)(O)=O
Name:(2R)-2-azanyl-3-[(1R,2S)-2-oxidanyl-1-phosphono-propyl]sulfanyl-propanoic acid
ZINC: ZINC000038955279
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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