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BioLiP

PDB CCD ID: 2DS
Number of entries in BioLiP: 1
Chemical formula: C20 H20 N2 O11
InChI: InChI=1S/C20H20N2O11/c23-7-11(21-17(28)9-3-1-5-13(24)15(9)26)20(32)33-8-12(19(30)31)22-18(29)10-4-2-6-14(25)16(10)27/h1-6,11-12,23-27H,7-8H2,(H,21,28)(H,22,29)(H,30,31)/t11-,12+/m1/s1
InChIKey: KLXJDVFEFZPIMN-NEPJUHHUSA-N
SMILES:
SoftwareSMILES
CACTVS 3.352OC[C@@H](NC(=O)c1cccc(O)c1O)C(=O)OC[C@H](NC(=O)c2cccc(O)c2O)C(O)=O
OpenEye OEToolkits 1.7.0c1cc(c(c(c1)O)O)C(=O)NC(CO)C(=O)OCC(C(=O)O)NC(=O)c2cccc(c2O)O
ACDLabs 11.02O=C(O)C(NC(=O)c1cccc(O)c1O)COC(=O)C(NC(=O)c2cccc(O)c2O)CO
OpenEye OEToolkits 1.7.0c1cc(c(c(c1)O)O)C(=O)N[C@H](CO)C(=O)OC[C@@H](C(=O)O)NC(=O)c2cccc(c2O)O
CACTVS 3.352OC[CH](NC(=O)c1cccc(O)c1O)C(=O)OC[CH](NC(=O)c2cccc(O)c2O)C(O)=O
Name:N-[(2,3-dihydroxyphenyl)carbonyl]-O-[(2R)-2-{[(2,3-dihydroxyphenyl)carbonyl]amino}-3-hydroxypropanoyl]-L-serine
ZINC: ZINC000058655665
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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