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BioLiP

PDB CCD ID: 2T2
Number of entries in BioLiP: 1
Chemical formula: C19 H15 N O2
InChI: InChI=1S/C19H15NO2/c1-2-14-6-5-7-15(10-14)12-20-13-16(11-19(21)22)17-8-3-4-9-18(17)20/h1,3-10,13H,11-12H2,(H,21,22)
InChIKey: WFNGIMUEXODKKQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6C#Cc1cccc(c1)Cn2cc(c3c2cccc3)CC(=O)O
CACTVS 3.385OC(=O)Cc1cn(Cc2cccc(c2)C#C)c3ccccc13
ACDLabs 12.01O=C(O)Cc2c1ccccc1n(c2)Cc3cccc(C#C)c3
Name:[1-(3-ethynylbenzyl)-1H-indol-3-yl]acetic acid
ChEMBL: CHEMBL3120360
ZINC: ZINC000098208266
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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