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BioLiP

PDB CCD ID: EBL
Number of entries in BioLiP: 1
Chemical formula: C26 H29 Cl F2 N6 O3
InChI: InChI=1S/C26H29ClF2N6O3/c1-13-7-16(36)11-35(10-13)25-30-9-18(27)23(33-25)31-15-5-6-19-17(8-15)20-21(24(37)34(19)2)38-12-26(28,29)22(32-20)14-3-4-14/h5-6,8-9,13-14,16,22,32,36H,3-4,7,10-12H2,1-2H3,(H,30,31,33)/t13-,16+,22-/m0/s1
InChIKey: GSGDUDAFETZSPM-IATAILRESA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C@H]1C[C@@H](O)CN(C1)c2ncc(Cl)c(Nc3ccc4N(C)C(=O)C5=C(N[C@@H](C6CC6)C(F)(F)CO5)c4c3)n2
CACTVS 3.385C[CH]1C[CH](O)CN(C1)c2ncc(Cl)c(Nc3ccc4N(C)C(=O)C5=C(N[CH](C6CC6)C(F)(F)CO5)c4c3)n2
OpenEye OEToolkits 2.0.7C[C@H]1C[C@H](CN(C1)c2ncc(c(n2)Nc3ccc4c(c3)C5=C(C(=O)N4C)OCC([C@@H](N5)C6CC6)(F)F)Cl)O
OpenEye OEToolkits 2.0.7CC1CC(CN(C1)c2ncc(c(n2)Nc3ccc4c(c3)C5=C(C(=O)N4C)OCC(C(N5)C6CC6)(F)F)Cl)O
Name:(2~{S})-10-[[5-chloranyl-2-[(3~{S},5~{R})-3-methyl-5-oxidanyl-piperidin-1-yl]pyrimidin-4-yl]amino]-2-cyclopropyl-3,3-bis(fluoranyl)-7-methyl-2,4-dihydro-1~{H}-[1,4]oxazepino[2,3-c]quinolin-6-one
ChEMBL: CHEMBL5205388
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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