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BioLiP

PDB CCD ID: XP8
Number of entries in BioLiP: 6
Chemical formula: C12 H24 N O7 P S
InChI: InChI=1S/C12H24NO7PS/c1-9(20-21(17,18)19)11(12(15)16)13-10(14)7-5-3-2-4-6-8-22/h9,11,22H,2-8H2,1H3,(H,13,14)(H,15,16)(H2,17,18,19)/t9-,11+/m1/s1
InChIKey: WKMFNKCCBNAWBN-KOLCDFICSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0C[C@H]([C@@H](C(=O)O)NC(=O)CCCCCCCS)OP(=O)(O)O
CACTVS 3.370C[CH](O[P](O)(O)=O)[CH](NC(=O)CCCCCCCS)C(O)=O
ACDLabs 12.01O=C(O)C(NC(=O)CCCCCCCS)C(OP(=O)(O)O)C
OpenEye OEToolkits 1.7.0CC(C(C(=O)O)NC(=O)CCCCCCCS)OP(=O)(O)O
CACTVS 3.370C[C@@H](O[P](O)(O)=O)[C@H](NC(=O)CCCCCCCS)C(O)=O
Name:O-phosphono-N-(8-sulfanyloctanoyl)-L-threonine
ZINC: ZINC000058649916
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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