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BioLiP

PDB CCD ID: JAX
Number of entries in BioLiP: 1
Chemical formula: C12 H11 N O3
InChI: InChI=1S/C12H11NO3/c1-7(11(14)12(15)16)9-6-13-10-5-3-2-4-8(9)10/h2-6,13-14H,1H3,(H,15,16)/b11-7+
InChIKey: PPGRYTGRWGDNAP-YRNVUSSQSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C/C(=C(/C(=O)O)\O)/c1c[nH]c2c1cccc2
CACTVS 3.385C\C(=C(O)\C(O)=O)c1c[nH]c2ccccc12
OpenEye OEToolkits 2.0.7CC(=C(C(=O)O)O)c1c[nH]c2c1cccc2
CACTVS 3.385CC(=C(O)C(O)=O)c1c[nH]c2ccccc12
Name:(E)-3-(1H-indol-3-yl)-2-oxidanyl-but-2-enoic 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).
  • 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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