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BioLiP

PDB CCD ID: 485
Number of entries in BioLiP: 1
Chemical formula: C17 H24 N2 O8
InChI: InChI=1S/C17H24N2O8/c1-7-12(21)13(22)14(23)15(27-7)11(17(25)26)19-16(24)10(18)6-8-2-4-9(20)5-3-8/h2-5,7,10-15,20-23H,6,18H2,1H3,(H,19,24)(H,25,26)/t7-,10+,11+,12+,13+,14-,15+/m1/s1
InChIKey: KUCHJUZRDGYEDY-HRNUQJICSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341C[CH]1O[CH]([CH](O)[CH](O)[CH]1O)[CH](NC(=O)[CH](N)Cc2ccc(O)cc2)C(O)=O
ACDLabs 10.04O=C(O)C(NC(=O)C(N)Cc1ccc(O)cc1)C2OC(C(O)C(O)C2O)C
OpenEye OEToolkits 1.5.0CC1C(C(C(C(O1)C(C(=O)O)NC(=O)C(Cc2ccc(cc2)O)N)O)O)O
OpenEye OEToolkits 1.5.0C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccc(cc2)O)N)O)O)O
CACTVS 3.341C[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@H]1O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(O)=O
Name:[2-AMINO-3-(4-HYDROXY-PHENYL)-PROPIONYLAMINO]- (3,4,5-TRIHYDROXY-6-METHYL-TETRAHYDRO-PYRAN-2-YL)- ACETIC ACID;
SB-284485
ChEMBL: CHEMBL163022
ZINC: ZINC000006488790
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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