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BioLiP

PDB CCD ID: 3KZ
Number of entries in BioLiP: 1
Chemical formula: C24 H27 F N4 O2
InChI: InChI=1S/C24H27FN4O2/c1-14-12-28(3)9-8-16(14)18-10-21-22(11-19(18)17-6-4-5-7-20(17)25)31-13-23-26-27-24(30)15(2)29(21)23/h4-7,10-11,14-16H,8-9,12-13H2,1-3H3,(H,27,30)/t14-,15-,16+/m1/s1
InChIKey: BLWOBXIQFDYTRF-OAGGEKHMSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C@@H]1CN(C)CC[C@@H]1c2cc3N4[C@H](C)C(=O)NN=C4COc3cc2c5ccccc5F
ACDLabs 12.01Fc1ccccc1c4cc3OCC2=NNC(=O)C(N2c3cc4C5CCN(C)CC5C)C
OpenEye OEToolkits 1.7.6C[C@@H]1CN(CC[C@@H]1c2cc3c(cc2c4ccccc4F)OCC5=NNC(=O)[C@H](N35)C)C
OpenEye OEToolkits 1.7.6CC1CN(CCC1c2cc3c(cc2c4ccccc4F)OCC5=NNC(=O)C(N35)C)C
CACTVS 3.385C[CH]1CN(C)CC[CH]1c2cc3N4[CH](C)C(=O)NN=C4COc3cc2c5ccccc5F
Name:(1R)-9-[(3S,4S)-1,3-dimethylpiperidin-4-yl]-8-(2-fluorophenyl)-1-methyl-3,5-dihydro[1,2,4]triazino[3,4-c][1,4]benzoxazin-2(1H)-one
ChEMBL: CHEMBL3355124
ZINC: ZINC000217491852
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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