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BioLiP

PDB CCD ID: Y8U
Number of entries in BioLiP: 1
Chemical formula: C23 H23 Cl F N3 O4
InChI: InChI=1S/C23H23ClFN3O4/c1-23(2,3)32-22(31)27-8-9-28-19(12-27)20(29)26-18-7-4-13(10-16(18)21(28)30)15-6-5-14(24)11-17(15)25/h4-7,10-11,19H,8-9,12H2,1-3H3,(H,26,29)/t19-/m1/s1
InChIKey: BUYGMXFBMPEQNR-LJQANCHMSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)(C)OC(=O)N1CCN2[CH](C1)C(=O)Nc3ccc(cc3C2=O)c4ccc(Cl)cc4F
ACDLabs 12.01Clc1ccc(c(F)c1)c1ccc2NC(=O)C3CN(CCN3C(=O)c2c1)C(=O)OC(C)(C)C
CACTVS 3.385CC(C)(C)OC(=O)N1CCN2[C@H](C1)C(=O)Nc3ccc(cc3C2=O)c4ccc(Cl)cc4F
OpenEye OEToolkits 2.0.7CC(C)(C)OC(=O)N1CCN2C(C1)C(=O)Nc3ccc(cc3C2=O)c4ccc(cc4F)Cl
OpenEye OEToolkits 2.0.7CC(C)(C)OC(=O)N1CCN2[C@H](C1)C(=O)Nc3ccc(cc3C2=O)c4ccc(cc4F)Cl
Name:tert-butyl (5S,8M,12aR)-8-(4-chloro-2-fluorophenyl)-6,12-dioxo-3,4,6,11,12,12a-hexahydropyrazino[2,1-c][1,4]benzodiazepine-2(1H)-carboxylate
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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