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BioLiP

PDB CCD ID: 2UD
Number of entries in BioLiP: 2
Chemical formula: C11 H8 Br N O2 S
InChI: InChI=1S/C11H8BrNO2S/c12-7-1-2-9-8(4-7)6(5-13-9)3-10(16)11(14)15/h1-2,4-5,13H,3H2,(H,14,15)
InChIKey: XFDKQHURWNNDLG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)C(=S)Cc1c[nH]c2ccc(Br)cc12
ACDLabs 12.01O=C(O)C(=S)Cc2c1cc(Br)ccc1nc2
OpenEye OEToolkits 1.9.2c1cc2c(cc1Br)c(c[nH]2)CC(=S)C(=O)O
Name:3-(5-bromo-1H-indol-3-yl)-2-thioxopropanoic acid
ZINC: ZINC000098208292
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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