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BioLiP

PDB CCD ID: Y1Y
Number of entries in BioLiP: 0
Chemical formula: C11 H15 N O5 S
InChI: InChI=1S/C11H15NO5S/c1-6-2-3-9(18-6)11(16)17-5-8(13)7(12)4-10(14)15/h2-3,7-8,13H,4-5,12H2,1H3,(H,14,15)/t7-,8+/m0/s1
InChIKey: KXRRUTLJMZJEOR-JGVFFNPUSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1ccc(s1)C(=O)OC[C@H]([C@H](CC(=O)O)N)O
CACTVS 3.385Cc1sc(cc1)C(=O)OC[C@@H](O)[C@@H](N)CC(O)=O
OpenEye OEToolkits 2.0.7Cc1ccc(s1)C(=O)OCC(C(CC(=O)O)N)O
CACTVS 3.385Cc1sc(cc1)C(=O)OC[CH](O)[CH](N)CC(O)=O
ACDLabs 12.01Cc1sc(cc1)C(=O)OCC(C(N)CC(O)=O)O
Name:3-amino-2,3-dideoxy-5-O-(5-methylthiophene-2-carbonyl)-D-erythro-pentonic acid
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)(download the PDF file).
  • 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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