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BioLiP

PDB CCD ID: UT8
Number of entries in BioLiP: 1
Chemical formula: C16 H15 N O5 S
InChI: InChI=1S/C16H15NO5S/c1-21-13-4-7-15-16(10-13)22-9-8-17(15)23(19,20)14-5-2-12(11-18)3-6-14/h2-7,10-11H,8-9H2,1H3
InChIKey: MLUUQFXYDBEHMS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1ccc2N(CCOc2c1)[S](=O)(=O)c3ccc(C=O)cc3
OpenEye OEToolkits 2.0.7COc1ccc2c(c1)OCCN2S(=O)(=O)c3ccc(cc3)C=O
Name:4-[(7-methoxy-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]benzaldehyde
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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