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SummaryGeometryRelated PDB entries

YIA

Summary
Name:~{N}-(4-fluorophenyl)-~{N}-[[5-[2-(4-fluorophenyl)ethylcarbamoyl]furan-2-yl]methyl]-4-methyl-4-(3-phenylpropyl)-1,4$l^{4}-diazinane-1-carboxamide
Formula:C35 H39 F2 N4 O3
Formal charge:0
Formula weight:601.706 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.7~{N}-(4-fluorophenyl)-~{N}-[[5-[2-(4-fluorophenyl)ethylcarbamoyl]furan-2-yl]methyl]-4-methyl-4-(3-phenylpropyl)-1,4$l^{4}-diazinane-1-carboxamide

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.06InChI=1S/C35H39F2N4O3/c1-41(23-5-8-27-6-3-2-4-7-27)24-21-39(22-25-41)35(43)40(31-15-13-30(37)14-16-31)26-32-17-18-33(44-32)34(42)38-20-19-28-9-11-29(36)12-10-28/h2-4,6-7,9-18H,5,8,19-26H2,1H3,(H,38,42)
InChIKeyInChI1.06XIDHOMHZHFMUIP-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385C[N]1(CCCc2ccccc2)CCN(CC1)C(=O)N(Cc3oc(cc3)C(=O)NCCc4ccc(F)cc4)c5ccc(F)cc5
SMILESCACTVS3.385C[N]1(CCCc2ccccc2)CCN(CC1)C(=O)N(Cc3oc(cc3)C(=O)NCCc4ccc(F)cc4)c5ccc(F)cc5
SMILES_CANONICALOpenEye OEToolkits2.0.7C[N]1(CCN(CC1)C(=O)N(Cc2ccc(o2)C(=O)NCCc3ccc(cc3)F)c4ccc(cc4)F)CCCc5ccccc5
SMILESOpenEye OEToolkits2.0.7C[N]1(CCN(CC1)C(=O)N(Cc2ccc(o2)C(=O)NCCc3ccc(cc3)F)c4ccc(cc4)F)CCCc5ccccc5

219869

PDB entries from 2024-05-15

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