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BioLiP

PDB CCD ID: WSM
Number of entries in BioLiP: 1
Chemical formula: C11 H14 N2 O2
InChI: InChI=1S/C11H14N2O2/c12-6-3-7-13-9-4-1-2-5-10(9)15-8-11(13)14/h1-2,4-5H,3,6-8,12H2
InChIKey: HKOUXYKBIBMSMY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc2c(c1)N(C(=O)CO2)CCCN
CACTVS 3.385NCCCN1C(=O)COc2ccccc12
ACDLabs 12.01NCCCN2c1c(cccc1)OCC2=O
Name:4-(3-aminopropyl)-2H-1,4-benzoxazin-3(4H)-one
ZINC: ZINC000011568785
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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