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BioLiP

PDB CCD ID: T0B
Number of entries in BioLiP: 2
Chemical formula: C23 H27 N5 O4
InChI: InChI=1S/C23H27N5O4/c1-30-19-12-14-15(13-20(19)31-2)25-23(26-21(14)24)28-10-9-27(16-6-3-4-7-17(16)28)22(29)18-8-5-11-32-18/h5,8,11-13,16-17H,3-4,6-7,9-10H2,1-2H3,(H2,24,25,26)/t16-,17+/m0/s1
InChIKey: XBRXTUGRUXGBPX-DLBZAZTESA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1cc2nc(nc(N)c2cc1OC)N3CCN([C@H]4CCCC[C@@H]34)C(=O)c5occc5
OpenEye OEToolkits 2.0.7COc1cc2c(cc1OC)nc(nc2N)N3CCN([C@@H]4[C@H]3CCCC4)C(=O)c5ccco5
CACTVS 3.385COc1cc2nc(nc(N)c2cc1OC)N3CCN([CH]4CCCC[CH]34)C(=O)c5occc5
OpenEye OEToolkits 2.0.7COc1cc2c(cc1OC)nc(nc2N)N3CCN(C4C3CCCC4)C(=O)c5ccco5
Name:[(4~{a}~{R},8~{a}~{S})-4-(4-azanyl-6,7-dimethoxy-quinazolin-2-yl)-2,3,4~{a},5,6,7,8,8~{a}-octahydroquinoxalin-1-yl]-(furan-2-yl)methanone
ChEMBL: CHEMBL423294
ZINC: ZINC000002385764
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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