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BioLiP

PDB CCD ID: V0U
Number of entries in BioLiP: 4
Chemical formula: C26 H29 N3 O3
InChI: InChI=1S/C26H29N3O3/c1-15(2)11-22-24-19(18-10-9-17(32-3)13-20(18)27-24)14-23-25(30)28-21(26(31)29(22)23)12-16-7-5-4-6-8-16/h4-10,13,15,21-23,27H,11-12,14H2,1-3H3,(H,28,30)
InChIKey: MPOWCEOMANJKJZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1ccc2c([nH]c3[CH](CC(C)C)N4[CH](Cc23)C(=O)N[CH](Cc5ccccc5)C4=O)c1
CACTVS 3.385COc1ccc2c([nH]c3[C@H](CC(C)C)N4[C@@H](Cc23)C(=O)N[C@@H](Cc5ccccc5)C4=O)c1
OpenEye OEToolkits 2.0.7CC(C)CC1c2c(c3ccc(cc3[nH]2)OC)CC4N1C(=O)C(NC4=O)Cc5ccccc5
OpenEye OEToolkits 2.0.7CC(C)C[C@H]1c2c(c3ccc(cc3[nH]2)OC)C[C@@H]4N1C(=O)[C@@H](NC4=O)Cc5ccccc5
Name:(2~{S},5~{S},8~{S})-14-methoxy-2-(2-methylpropyl)-5-(phenylmethyl)-3,6,17-triazatetracyclo[8.7.0.0^{3,8}.0^{11,16}]heptadeca-1(10),11,13,15-tetraene-4,7-dione
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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