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BioLiP

PDB CCD ID: USW
Number of entries in BioLiP: 1
Chemical formula: C15 H12 Cl N O4 S
InChI: InChI=1S/C15H12ClNO4S/c16-12-3-6-14-15(9-12)21-8-7-17(14)22(19,20)13-4-1-11(10-18)2-5-13/h1-6,9-10H,7-8H2
InChIKey: JBIHRNOVJUJFLI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Clc1ccc2N(CCOc2c1)[S](=O)(=O)c3ccc(C=O)cc3
OpenEye OEToolkits 2.0.7c1cc(ccc1C=O)S(=O)(=O)N2CCOc3c2ccc(c3)Cl
Name:4-[(7-chloranyl-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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