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BioLiP

PDB CCD ID: DCS
Number of entries in BioLiP: 55
Chemical formula: C11 H16 N3 O7 P
InChI: InChI=1S/C11H16N3O7P/c1-6-10(15)8(3-13-9-5-20-14-11(9)16)7(2-12-6)4-21-22(17,18)19/h2,9,13,15H,3-5H2,1H3,(H,14,16)(H2,17,18,19)/t9-/m1/s1
InChIKey: NNRZSZJOQKAGTO-SECBINFHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@@H]2CONC2=O)O
OpenEye OEToolkits 1.5.0Cc1c(c(c(cn1)COP(=O)(O)O)CNC2CONC2=O)O
CACTVS 3.341Cc1ncc(CO[P](O)(O)=O)c(CN[C@@H]2CONC2=O)c1O
CACTVS 3.341Cc1ncc(CO[P](O)(O)=O)c(CN[CH]2CONC2=O)c1O
ACDLabs 10.04O=C2NOCC2NCc1c(cnc(c1O)C)COP(=O)(O)O
Name:D-[3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YLMETHYL]-N,O-CYCLOSERYLAMIDE;
D-PYRIDOXYL-N,O-CYCLOSERYLAMIDE-5-MONOPHOSPHATE
DrugBank: DB02038
ZINC: ZINC000002043174
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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