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BioLiP

PDB CCD ID: M9M
Number of entries in BioLiP: 1
Chemical formula: C23 H31 N3 O3
InChI: InChI=1S/C23H31N3O3/c1-17-13-20(24-29-17)15-26-21-8-7-19(14-22(21)28-16-23(26)27)6-4-3-5-18-9-11-25(2)12-10-18/h7-8,13-14,18H,3-6,9-12,15-16H2,1-2H3
InChIKey: GCGQNNSUCNJBSC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C1N(c2ccc(cc2OC1)CCCCC3CCN(C)CC3)Cc4noc(c4)C
OpenEye OEToolkits 1.7.6Cc1cc(no1)CN2c3ccc(cc3OCC2=O)CCCCC4CCN(CC4)C
CACTVS 3.385CN1CCC(CCCCc2ccc3N(Cc4cc(C)on4)C(=O)COc3c2)CC1
Name:4-[(5-methyl-1,2-oxazol-3-yl)methyl]-7-[4-(1-methylpiperidin-4-yl)butyl]-2H-1,4-benzoxazin-3(4H)-one
ZINC: ZINC000263620450
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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