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BioLiP

PDB CCD ID: ICU
Number of entries in BioLiP: 1
Chemical formula: C12 H13 N O6
InChI: InChI=1S/C12H13NO6/c1-6(14)19-10(12(17)18-2)8-4-3-7(13)5-9(8)11(15)16/h3-5,10H,13H2,1-2H3,(H,15,16)/t10-/m1/s1
InChIKey: DWYLZBJDRMVVPU-SNVBAGLBSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341COC(=O)[CH](OC(C)=O)c1ccc(N)cc1C(O)=O
ACDLabs 10.04O=C(OC)C(OC(=O)C)c1c(cc(N)cc1)C(=O)O
OpenEye OEToolkits 1.5.0CC(=O)OC(c1ccc(cc1C(=O)O)N)C(=O)OC
CACTVS 3.341COC(=O)[C@H](OC(C)=O)c1ccc(N)cc1C(O)=O
OpenEye OEToolkits 1.5.0CC(=O)O[C@H](c1ccc(cc1C(=O)O)N)C(=O)OC
Name:METHYL(2-ACETOXY-2-(2-CARBOXY-4-AMINO-PHENYL))ACETATE
DrugBank: DB07957
ZINC: ZINC000003580982
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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