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BioLiP

PDB CCD ID: 0GG
Number of entries in BioLiP: 0
Chemical formula: C12 H16 N2 O5
InChI: InChI=1S/C12H16N2O5/c1-19-10-4-7(2-3-9(10)15)5-11(16)14-6-8(13)12(17)18/h2-4,8,15H,5-6,13H2,1H3,(H,14,16)(H,17,18)/t8-/m1/s1
InChIKey: MDFLYKRAUFGSSB-MRVPVSSYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6COc1cc(ccc1O)CC(=O)NC[C@H](C(=O)O)N
CACTVS 3.370COc1cc(CC(=O)NC[CH](N)C(O)=O)ccc1O
CACTVS 3.370COc1cc(CC(=O)NC[C@@H](N)C(O)=O)ccc1O
OpenEye OEToolkits 1.7.6COc1cc(ccc1O)CC(=O)NCC(C(=O)O)N
ACDLabs 12.01O=C(O)C(N)CNC(=O)Cc1cc(OC)c(O)cc1
Name:3-{[(4-hydroxy-3-methoxyphenyl)acetyl]amino}-D-alanine
ZINC: ZINC000098207807
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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