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BioLiP

PDB CCD ID: 31K
Number of entries in BioLiP: 1
Chemical formula: C17 H19 N O3
InChI: InChI=1S/C17H19NO3/c1-11-8-13(10-16(20-3)17(11)19)12-4-5-14-15(9-12)21-7-6-18(14)2/h4-5,8-10,19H,6-7H2,1-3H3
InChIKey: RZARGVUVKRIAGU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2Cc1cc(cc(c1O)OC)c2ccc3c(c2)OCCN3C
ACDLabs 12.01Oc3c(cc(c2ccc1c(OCCN1C)c2)cc3OC)C
CACTVS 3.385COc1cc(cc(C)c1O)c2ccc3N(C)CCOc3c2
Name:2-methoxy-6-methyl-4-(4-methyl-3,4-dihydro-2H-1,4-benzoxazin-7-yl)phenol
ZINC: ZINC000098208371
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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