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BioLiP

PDB CCD ID: TD3
Number of entries in BioLiP: 8
Chemical formula: C6 H14 N O7 P
InChI: InChI=1S/C6H14NO7P/c8-4-2-1-3-7(10)6(9)5-14-15(11,12)13/h8,10H,1-5H2,(H2,11,12,13)
InChIKey: XYJLIJWOOPZDNB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370OCCCCN(O)C(=O)CO[P](O)(O)=O
OpenEye OEToolkits 1.7.0C(CCO)CN(C(=O)COP(=O)(O)O)O
ACDLabs 12.01O=P(OCC(=O)N(O)CCCCO)(O)O
Name:2-[hydroxy(4-hydroxybutyl)amino]-2-oxoethyl dihydrogen phosphate
ChEMBL: CHEMBL1236227
ZINC: ZINC000058638509
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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