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BioLiP

PDB CCD ID: YHN
Number of entries in BioLiP: 1
Chemical formula: C16 H13 N O3
InChI: InChI=1S/C16H13NO3/c1-9-5-10(2)7-12(6-9)15-13-8-11(16(18)19)3-4-14(13)17-20-15/h3-8H,1-2H3,(H,18,19)
InChIKey: QBHYQWOHSDLSMR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cc(cc(c1)c2c3cc(ccc3no2)C(=O)O)C
ACDLabs 12.01O=C(O)c1cc2c(onc2cc1)c1cc(C)cc(C)c1
CACTVS 3.385Cc1cc(C)cc(c1)c2onc3ccc(cc23)C(O)=O
Name:3-(3,5-dimethylphenyl)-2,1-benzoxazole-5-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).
  • 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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