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SummaryGeometryRelated PDB entries

1F0

Summary
Name:[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethyl-4,5-dihydro-1H-imidazol-1-yl]{4-[3-(methylsulfonyl)propyl]piperazin-1-yl}methanone
Synonyms:RO5045337
RG7112
Formula:C38 H48 Cl2 N4 O4 S
Formal charge:0
Formula weight:727.783 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethyl-4,5-dihydro-1H-imidazol-1-yl]{4-[3-(methylsulfonyl)propyl]piperazin-1-yl}methanone
OpenEye OEToolkits1.7.6[(4S,5R)-2-(4-tert-butyl-2-ethoxy-phenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethyl-imidazol-1-yl]-[4-(3-methylsulfonylpropyl)piperazin-1-yl]methanone

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(N1CCN(CCCS(=O)(=O)C)CC1)N4C(=NC(c2ccc(Cl)cc2)(C4(c3ccc(Cl)cc3)C)C)c5ccc(cc5OCC)C(C)(C)C
InChIInChI1.03InChI=1S/C38H48Cl2N4O4S/c1-8-48-33-26-29(36(2,3)4)14-19-32(33)34-41-37(5,27-10-15-30(39)16-11-27)38(6,28-12-17-31(40)18-13-28)44(34)35(45)43-23-21-42(22-24-43)20-9-25-49(7,46)47/h10-19,26H,8-9,20-25H2,1-7H3/t37-,38+/m0/s1
InChIKeyInChI1.03QBGKPEROWUKSBK-QPPIDDCLSA-N
SMILES_CANONICALCACTVS3.370CCOc1cc(ccc1C2=N[C@@](C)(c3ccc(Cl)cc3)[C@](C)(N2C(=O)N4CCN(CCC[S](C)(=O)=O)CC4)c5ccc(Cl)cc5)C(C)(C)C
SMILESCACTVS3.370CCOc1cc(ccc1C2=N[C](C)(c3ccc(Cl)cc3)[C](C)(N2C(=O)N4CCN(CCC[S](C)(=O)=O)CC4)c5ccc(Cl)cc5)C(C)(C)C
SMILES_CANONICALOpenEye OEToolkits1.7.6CCOc1cc(ccc1C2=N[C@@]([C@@](N2C(=O)N3CCN(CC3)CCCS(=O)(=O)C)(C)c4ccc(cc4)Cl)(C)c5ccc(cc5)Cl)C(C)(C)C
SMILESOpenEye OEToolkits1.7.6CCOc1cc(ccc1C2=NC(C(N2C(=O)N3CCN(CC3)CCCS(=O)(=O)C)(C)c4ccc(cc4)Cl)(C)c5ccc(cc5)Cl)C(C)(C)C

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PDB entries from 2024-07-17

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