SEQ2FUN

BioLiP

PDB CCD ID: 3ET
Number of entries in BioLiP: 1
Chemical formula: C16 H21 N3 O10
InChI: InChI=1S/C16H21N3O10/c17-8(4-20)15(26)28-5-9(18)16(27)29-6-10(14(24)25)19-13(23)7-2-1-3-11(21)12(7)22/h1-3,8-10,20-22H,4-6,17-18H2,(H,19,23)(H,24,25)/t8-,9-,10+/m1/s1
InChIKey: ZXSIADNPWRCRTI-BBBLOLIVSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341N[CH](CO)C(=O)OC[CH](N)C(=O)OC[CH](NC(=O)c1cccc(O)c1O)C(O)=O
OpenEye OEToolkits 1.5.0c1cc(c(c(c1)O)O)C(=O)NC(COC(=O)C(COC(=O)C(CO)N)N)C(=O)O
ACDLabs 10.04O=C(OCC(N)C(=O)OCC(C(=O)O)NC(=O)c1cccc(O)c1O)C(N)CO
CACTVS 3.341N[C@H](CO)C(=O)OC[C@@H](N)C(=O)OC[C@H](NC(=O)c1cccc(O)c1O)C(O)=O
OpenEye OEToolkits 1.5.0c1cc(c(c(c1)O)O)C(=O)N[C@@H](COC(=O)[C@@H](COC(=O)[C@@H](CO)N)N)C(=O)O
Name:O-[(2R)-2-amino-3-(D-seryloxy)propanoyl]-N-[(2,3-dihydroxyphenyl)carbonyl]-L-serine
ZINC: ZINC000058638627
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).