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SummaryGeometryRelated PDB entries

2RI

Summary
Name:(2~{R})-~{N}-dibenzofuran-3-yl-~{N}-[(1~{R})-2-[[(1~{S})-1-(4-fluorophenyl)ethyl]amino]-2-oxidanylidene-1-pyridin-3-yl-ethyl]-2-oxidanyl-propanamide
Formula:C30 H26 F N3 O4
Formal charge:0
Formula weight:511.544 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.7(2~{R})-~{N}-dibenzofuran-3-yl-~{N}-[(1~{R})-2-[[(1~{S})-1-(4-fluorophenyl)ethyl]amino]-2-oxidanylidene-1-pyridin-3-yl-ethyl]-2-oxidanyl-propanamide

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C30H26FN3O4/c1-18(20-9-11-22(31)12-10-20)33-29(36)28(21-6-5-15-32-17-21)34(30(37)19(2)35)23-13-14-25-24-7-3-4-8-26(24)38-27(25)16-23/h3-19,28,35H,1-2H3,(H,33,36)/t18-,19+,28+/m0/s1
InChIKeyInChI1.03ZZPWEZVCHNBBBZ-DORSKGMSSA-N
SMILES_CANONICALCACTVS3.385C[C@@H](O)C(=O)N([C@@H](C(=O)N[C@@H](C)c1ccc(F)cc1)c2cccnc2)c3ccc4c(oc5ccccc45)c3
SMILESCACTVS3.385C[CH](O)C(=O)N([CH](C(=O)N[CH](C)c1ccc(F)cc1)c2cccnc2)c3ccc4c(oc5ccccc45)c3
SMILES_CANONICALOpenEye OEToolkits2.0.7C[C@@H](c1ccc(cc1)F)NC(=O)[C@@H](c2cccnc2)N(c3ccc4c5ccccc5oc4c3)C(=O)[C@@H](C)O
SMILESOpenEye OEToolkits2.0.7CC(c1ccc(cc1)F)NC(=O)C(c2cccnc2)N(c3ccc4c5ccccc5oc4c3)C(=O)C(C)O

222624

PDB entries from 2024-07-17

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