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BioLiP

PDB CCD ID: 383
Number of entries in BioLiP: 1
Chemical formula: C17 H23 N3 O9
InChI: InChI=1S/C17H23N3O9/c18-9(5-7-1-3-8(21)4-2-7)14(24)19-10(16(25)26)11-12(22)17(27)6-29-15(13(17)23)20(11)28/h1-4,9-13,15,21-23,27-28H,5-6,18H2,(H,19,24)(H,25,26)/t9-,10-,11-,12-,13-,15-,17+/m0/s1
InChIKey: JOBDOAKLPNMGKV-OEUXZGCXSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]([C@H]2[C@H](O)[C@]3(O)CO[C@@H]([C@@H]3O)N2O)C(O)=O
OpenEye OEToolkits 1.5.0c1cc(ccc1CC(C(=O)NC(C2C(C3(COC(C3O)N2O)O)O)C(=O)O)N)O
ACDLabs 10.04O=C(O)C(NC(=O)C(N)Cc1ccc(O)cc1)C3N(O)C2OCC(O)(C2O)C3O
OpenEye OEToolkits 1.5.0c1cc(ccc1C[C@@H](C(=O)N[C@@H]([C@H]2[C@@H]([C@@]3(CO[C@@H]([C@@H]3O)[N@@]2O)O)O)C(=O)O)N)O
CACTVS 3.341N[CH](Cc1ccc(O)cc1)C(=O)N[CH]([CH]2[CH](O)[C]3(O)CO[CH]([CH]3O)N2O)C(O)=O
Name:[2-AMINO-3-(4-HYDROXY-PHENYL)-PROPIONYLAMINO]- (2,4,5,8-TETRAHYDROXY-7-OXA-2-AZA-BICYCLO[3.2.1]OCT-3-YL)- ACETIC ACID;
SB-219383
ChEMBL: CHEMBL310012
ZINC: ZINC000014967086
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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