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BioLiP

PDB CCD ID: YXA
Number of entries in BioLiP: 3
Chemical formula: C15 H12 Br N O3
InChI: InChI=1S/C15H12BrNO3/c1-9-13(15(18)19)7-12(20-9)8-17-5-4-10-2-3-11(16)6-14(10)17/h2-7H,8H2,1H3,(H,18,19)
InChIKey: XCOVJISMCVGULK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01OC(=O)c1cc(Cn2ccc3ccc(Br)cc32)oc1C
CACTVS 3.385Cc1oc(Cn2ccc3ccc(Br)cc23)cc1C(O)=O
OpenEye OEToolkits 2.0.7Cc1c(cc(o1)Cn2ccc3c2cc(cc3)Br)C(=O)O
Name:5-[(6-bromo-1H-indol-1-yl)methyl]-2-methylfuran-3-carboxylic acid
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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