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BioLiP

PDB CCD ID: JA5
Number of entries in BioLiP: 1
Chemical formula: C9 H9 N O3 S
InChI: InChI=1S/C9H9NO3S/c1-13-9(12)7-3-5-2-6(4-11)14-8(5)10-7/h2-3,10-11H,4H2,1H3
InChIKey: FJDCCIDVLHNLOW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COC(=O)c1[nH]c2sc(CO)cc2c1
OpenEye OEToolkits 2.0.7COC(=O)c1cc2cc(sc2[nH]1)CO
Name:methyl 2-(hydroxymethyl)-6~{H}-thieno[2,3-b]pyrrole-5-carboxylate
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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