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BioLiP

PDB CCD ID: TD1
Number of entries in BioLiP: 1
Chemical formula: C13 H16 N2 O8
InChI: InChI=1S/C13H16N2O8/c14-7(4-16)13(22)23-5-8(12(20)21)15-11(19)6-2-1-3-9(17)10(6)18/h1-3,7-8,16-18H,4-5,14H2,(H,15,19)(H,20,21)/t7-,8-/m0/s1
InChIKey: NNOZTAPXJBUXBD-YUMQZZPRSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370N[C@@H](CO)C(=O)OC[C@H](NC(=O)c1cccc(O)c1O)C(O)=O
CACTVS 3.370N[CH](CO)C(=O)OC[CH](NC(=O)c1cccc(O)c1O)C(O)=O
OpenEye OEToolkits 1.7.2c1cc(c(c(c1)O)O)C(=O)NC(COC(=O)C(CO)N)C(=O)O
OpenEye OEToolkits 1.7.2c1cc(c(c(c1)O)O)C(=O)N[C@@H](COC(=O)[C@H](CO)N)C(=O)O
ACDLabs 12.01O=C(O)C(NC(=O)c1cccc(O)c1O)COC(=O)C(N)CO
Name:O-[(2S)-2-amino-3-hydroxypropanoyl]-N-(2,3-dihydroxybenzoyl)-L-serine
ZINC: ZINC000095920670
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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