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BioLiP Library

PDB CCD ID: C29
Number of entries in BioLiP: 2
Chemical formula: C10 H11 N O3
InChI: InChI=1S/C10H11NO3/c1-11-4-5-14-9-6-7(10(12)13)2-3-8(9)11/h2-3,6H,4-5H2,1H3,(H,12,13)
InChIKey: XWYHWMDBIRZPFG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(O)c2ccc1c(OCCN1C)c2
CACTVS 3.370CN1CCOc2cc(ccc12)C(O)=O
OpenEye OEToolkits 1.7.6CN1CCOc2c1ccc(c2)C(=O)O
Name:4-methyl-3,4-dihydro-2H-1,4-benzoxazine-7-carboxylic acid
ZINC: ZINC000004271792
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)(download the PDF file).
  • 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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