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BioLiP

PDB CCD ID: 3E2
Number of entries in BioLiP: 2
Chemical formula: C11 H8 N4 O2 S
InChI: InChI=1S/C11H8N4O2S/c16-8(17)5-15-7-4-2-1-3-6(7)9-10(15)12-11(18)14-13-9/h1-4H,5H2,(H,16,17)(H,12,14,18)
InChIKey: LCMDWJXBUZDEKA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc2c(c1)C3=NNC(=S)N=C3N2CC(=O)O
ACDLabs 12.01O=C(O)CN2c1c(cccc1)C3=NNC(=S)N=C23
CACTVS 3.385OC(=O)CN1c2ccccc2C3=NNC(=S)N=C13
Name:(3-thioxo-2,3-dihydro-5H-[1,2,4]triazino[5,6-b]indol-5-yl)acetic acid
ChEMBL: CHEMBL1405739
ZINC: ZINC000017744184
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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