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BioLiP

PDB CCD ID: NX6
Number of entries in BioLiP: 7
Chemical formula: C12 H13 N O6
InChI: InChI=1S/C12H13NO6/c14-10(15)6-9(11(16)17)13-12(18)19-7-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,18)(H,14,15)(H,16,17)/t9-/m0/s1
InChIKey: XYXYXSKSTZAEJW-VIFPVBQESA-N
SMILES:
SoftwareSMILES
CACTVS 3.370OC(=O)C[C@H](NC(=O)OCc1ccccc1)C(O)=O
ACDLabs 12.01O=C(O)C(NC(=O)OCc1ccccc1)CC(=O)O
OpenEye OEToolkits 1.7.0c1ccc(cc1)COC(=O)NC(CC(=O)O)C(=O)O
CACTVS 3.370OC(=O)C[CH](NC(=O)OCc1ccccc1)C(O)=O
OpenEye OEToolkits 1.7.0c1ccc(cc1)COC(=O)N[C@@H](CC(=O)O)C(=O)O
Name:N-[(benzyloxy)carbonyl]-L-aspartic acid
ChEMBL: CHEMBL1222275
ZINC: ZINC000001700285
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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