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BioLiP

PDB CCD ID: 3QP
Number of entries in BioLiP: 2
Chemical formula: C13 H16 N O9 P
InChI: InChI=1S/C13H16NO9P/c1-7-2-3-8(6-23-24(20,21)22)9(12(7)17)5-14-10(13(18)19)4-11(15)16/h2-3,5,10,17H,4,6H2,1H3,(H,15,16)(H,18,19)(H2,20,21,22)/b14-5+/t10-/m0/s1
InChIKey: CMDDKMGWJXISQE-ZFGNZVLRSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(O)C(/N=C/c1c(ccc(c1O)C)COP(=O)(O)O)CC(=O)O
OpenEye OEToolkits 1.7.0Cc1ccc(c(c1O)/C=N/[C@@H](CC(=O)O)C(=O)O)COP(=O)(O)O
CACTVS 3.370Cc1ccc(CO[P](O)(O)=O)c(C=N[CH](CC(O)=O)C(O)=O)c1O
OpenEye OEToolkits 1.7.0Cc1ccc(c(c1O)C=NC(CC(=O)O)C(=O)O)COP(=O)(O)O
CACTVS 3.370Cc1ccc(CO[P](O)(O)=O)c(C=N[C@@H](CC(O)=O)C(O)=O)c1O
Name:(E)-N-{2-hydroxy-3-methyl-6-[(phosphonooxy)methyl]benzylidene}-L-aspartic acid
ZINC: ZINC000066166906
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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