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BioLiP

PDB CCD ID: XP9
Number of entries in BioLiP: 6
Chemical formula: C13 H26 N O7 P S
InChI: InChI=1S/C13H26NO7PS/c1-10(21-22(18,19)20)12(13(16)17)14-11(15)8-6-4-2-3-5-7-9-23/h10,12,23H,2-9H2,1H3,(H,14,15)(H,16,17)(H2,18,19,20)/t10-,12+/m1/s1
InChIKey: WUTPSGIFCCYDED-PWSUYJOCSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370C[CH](O[P](O)(O)=O)[CH](NC(=O)CCCCCCCCS)C(O)=O
OpenEye OEToolkits 1.7.0C[C@H]([C@@H](C(=O)O)NC(=O)CCCCCCCCS)OP(=O)(O)O
ACDLabs 12.01O=C(O)C(NC(=O)CCCCCCCCS)C(OP(=O)(O)O)C
CACTVS 3.370C[C@@H](O[P](O)(O)=O)[C@H](NC(=O)CCCCCCCCS)C(O)=O
OpenEye OEToolkits 1.7.0CC(C(C(=O)O)NC(=O)CCCCCCCCS)OP(=O)(O)O
Name:O-phosphono-N-(9-sulfanylnonanoyl)-L-threonine
ZINC: ZINC000058650838
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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