SEQ2FUN

BioLiP

PDB CCD ID: A1BI3
Number of entries in BioLiP: 1
Chemical formula: C15 H14 N2 O5 S
InChI: InChI=1S/C15H14N2O5S/c18-15(14-6-5-10-3-1-2-4-13(10)14)17-11-7-12(9-16-8-11)22-23(19,20)21/h1-4,7-9,14H,5-6H2,(H,17,18)(H,19,20,21)/t14-/m1/s1
InChIKey: UUXBXVVEARPXOI-CQSZACIVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0c1ccc2c(c1)CCC2C(=O)Nc3cc(cnc3)OS(=O)(=O)O
CACTVS 3.385O[S](=O)(=O)Oc1cncc(NC(=O)[C@@H]2CCc3ccccc23)c1
OpenEye OEToolkits 3.1.0.0c1ccc2c(c1)CC[C@H]2C(=O)Nc3cc(cnc3)OS(=O)(=O)O
CACTVS 3.385O[S](=O)(=O)Oc1cncc(NC(=O)[CH]2CCc3ccccc23)c1
ACDLabs 14.52OS(=O)(=O)Oc1cc(cnc1)NC(=O)C1CCc2ccccc21
Name:(1R)-N-{5-[(dihydroxy-lambda~4~-sulfanyl)oxy]pyridin-3-yl}-2,3-dihydro-1H-indene-1-carboxamide
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).