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BioLiP

PDB CCD ID: TB1
Number of entries in BioLiP: 10
Chemical formula: C11 H13 N O5
InChI: InChI=1S/C11H13NO5/c12-8(10(13)14)9(11(15)16)17-6-7-4-2-1-3-5-7/h1-5,8-9H,6,12H2,(H,13,14)(H,15,16)/t8-,9-/m0/s1
InChIKey: BYOBCYXURWDEDS-IUCAKERBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)COC(C(C(=O)O)N)C(=O)O
CACTVS 3.341N[CH]([CH](OCc1ccccc1)C(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0c1ccc(cc1)CO[C@@H]([C@@H](C(=O)O)N)C(=O)O
ACDLabs 10.04O=C(O)C(N)C(OCc1ccccc1)C(=O)O
CACTVS 3.341N[C@@H]([C@H](OCc1ccccc1)C(O)=O)C(O)=O
Name:(3S)-3-(BENZYLOXY)-L-ASPARTIC ACID;
D,L-THREO-BENZYLOXYASPARTATE
ChEMBL: CHEMBL79140
ZINC: ZINC000002506775
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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