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BioLiP

PDB CCD ID: 7E5
Number of entries in BioLiP: 2
Chemical formula: C12 H13 N O5
InChI: InChI=1S/C12H13NO5/c14-11(15)8-3-1-2-4-10(8)18-7-5-9(12(16)17)13-6-7/h1-4,7,9,13H,5-6H2,(H,14,15)(H,16,17)/t7-,9+/m1/s1
InChIKey: XHABYXGKUZQAIW-APPZFPTMSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc(c(c1)C(=O)O)OC2CC(NC2)C(=O)O
CACTVS 3.385OC(=O)[C@@H]1C[C@H](CN1)Oc2ccccc2C(O)=O
CACTVS 3.385OC(=O)[CH]1C[CH](CN1)Oc2ccccc2C(O)=O
OpenEye OEToolkits 2.0.6c1ccc(c(c1)C(=O)O)O[C@@H]2C[C@H](NC2)C(=O)O
Name:(2~{S},4~{R})-4-(2-carboxyphenoxy)pyrrolidine-2-carboxylic acid
ChEMBL: CHEMBL4117901
ZINC: ZINC000223803105
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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