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BioLiP

PDB CCD ID: YHE
Number of entries in BioLiP: 1
Chemical formula: C18 H15 N O3
InChI: InChI=1S/C18H15NO3/c1-11-7-12(2)9-14(8-11)18-15-10-13(4-6-17(20)21)3-5-16(15)19-22-18/h3-10H,1-2H3,(H,20,21)/b6-4+
InChIKey: GVBOPZONHGVWNG-GQCTYLIASA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(O)/C=C/c1cc2c(onc2cc1)c1cc(C)cc(C)c1
OpenEye OEToolkits 2.0.7Cc1cc(cc(c1)c2c3cc(ccc3no2)C=CC(=O)O)C
CACTVS 3.385Cc1cc(C)cc(c1)c2onc3ccc(/C=C/C(O)=O)cc23
CACTVS 3.385Cc1cc(C)cc(c1)c2onc3ccc(C=CC(O)=O)cc23
OpenEye OEToolkits 2.0.7Cc1cc(cc(c1)c2c3cc(ccc3no2)/C=C/C(=O)O)C
Name:(2E)-3-[3-(3,5-dimethylphenyl)-2,1-benzoxazol-5-yl]prop-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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