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BioLiP Library

PDB CCD ID: AY0
Number of entries in BioLiP: 0
Chemical formula: C12 H14 N O7 P
InChI: InChI=1S/C12H14NO7P/c1-13-11(14)9-8(10(9)12(15)16)6-2-4-7(5-3-6)20-21(17,18)19/h2-5,8-10H,1H3,(H,13,14)(H,15,16)(H2,17,18,19)/t8-,9+,10+/m0/s1
InChIKey: GIIUHKRUTUSHAB-IVZWLZJFSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0CNC(=O)C1C(C1C(=O)O)c2ccc(cc2)OP(=O)(O)O
OpenEye OEToolkits 1.7.0CNC(=O)[C@@H]1[C@@H]([C@H]1C(=O)O)c2ccc(cc2)OP(=O)(O)O
CACTVS 3.370CNC(=O)[CH]1[CH]([CH]1c2ccc(O[P](O)(O)=O)cc2)C(O)=O
ACDLabs 12.01O=C(NC)C2C(c1ccc(OP(=O)(O)O)cc1)C2C(=O)O
CACTVS 3.370CNC(=O)[C@H]1[C@@H]([C@H]1c2ccc(O[P](O)(O)=O)cc2)C(O)=O
Name:(1R,2R,3S)-2-(methylcarbamoyl)-3-[4-(phosphonooxy)phenyl]cyclopropanecarboxylic acid
DrugBank: DB08434
ZINC: ZINC000033821484
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)(download the PDF file).
  • 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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