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BioLiP

PDB CCD ID: VLE
Number of entries in BioLiP: 2
Chemical formula: C25 H25 Cl N6 O2
InChI: InChI=1S/C25H25ClN6O2/c1-3-20(33)31-7-8-32-15(12-31)6-9-34-24-22-19(27-13-28-25(22)32)10-16(23(24)26)21-14(2)4-5-18-17(21)11-29-30-18/h4-5,10-11,13,15H,3,6-9,12H2,1-2H3,(H,29,30)/t15-/m0/s1
InChIKey: NEZLXNUXFYWZNP-HNNXBMFYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCC(=O)N1CCN2[C@@H](CCOc3c(Cl)c(cc4ncnc2c34)c5c(C)ccc6n[nH]cc56)C1
OpenEye OEToolkits 2.0.7CCC(=O)N1CCN2c3c4c(cc(c(c4OCCC2C1)Cl)c5c(ccc6c5c[nH]n6)C)ncn3
CACTVS 3.385CCC(=O)N1CCN2[CH](CCOc3c(Cl)c(cc4ncnc2c34)c5c(C)ccc6n[nH]cc56)C1
OpenEye OEToolkits 2.0.7CCC(=O)N1CCN2c3c4c(cc(c(c4OCC[C@H]2C1)Cl)c5c(ccc6c5c[nH]n6)C)ncn3
Name:1-[(6aS)-3-chloro-2-(5-methyl-1H-indazol-4-yl)-5,6,6a,7,9,10-hexahydro-8H-pyrazino[1',2':5,6][1,5]oxazocino[4,3,2-de]quinazolin-8-yl]-2-propen-1-one
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)(download the PDF file).
  • 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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