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BioLiP

PDB CCD ID: 2SY
Number of entries in BioLiP: 1
Chemical formula: C17 H14 Cl N O2
InChI: InChI=1S/C17H14ClNO2/c18-14-5-3-4-12(8-14)10-19-11-13(9-17(20)21)15-6-1-2-7-16(15)19/h1-8,11H,9-10H2,(H,20,21)
InChIKey: BMZCMTIGPMYJKO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(O)Cc2c1ccccc1n(c2)Cc3cccc(Cl)c3
CACTVS 3.385OC(=O)Cc1cn(Cc2cccc(Cl)c2)c3ccccc13
OpenEye OEToolkits 1.7.6c1ccc2c(c1)c(cn2Cc3cccc(c3)Cl)CC(=O)O
Name:[1-(3-chlorobenzyl)-1H-indol-3-yl]acetic acid
ChEMBL: CHEMBL186124
ZINC: ZINC000000170003
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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