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SummaryGeometryRelated PDB entries

A1MCH

Summary
Name:1-(4-fluorophenyl)-4-[[(3~{R},4~{R})-4-(3-fluorophenyl)-1-(2-methoxy-4-nitro-phenyl)sulfonyl-pyrrolidin-3-yl]methyl]piperazine
Synonyms:AR234958
Formula:C28 H30 F2 N4 O5 S
Formal charge:0
Formula weight:572.623 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.71-(4-fluorophenyl)-4-[[(3~{R},4~{R})-4-(3-fluorophenyl)-1-(2-methoxy-4-nitro-phenyl)sulfonyl-pyrrolidin-3-yl]methyl]piperazine

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.06InChI=1S/C28H30F2N4O5S/c1-39-27-16-25(34(35)36)9-10-28(27)40(37,38)33-18-21(26(19-33)20-3-2-4-23(30)15-20)17-31-11-13-32(14-12-31)24-7-5-22(29)6-8-24/h2-10,15-16,21,26H,11-14,17-19H2,1H3/t21-,26+/m1/s1
InChIKeyInChI1.06YSSZKXGYBVLEJP-RLWLMLJZSA-N
SMILES_CANONICALCACTVS3.385COc1cc(ccc1[S](=O)(=O)N2C[C@@H](CN3CCN(CC3)c4ccc(F)cc4)[C@@H](C2)c5cccc(F)c5)[N+]([O-])=O
SMILESCACTVS3.385COc1cc(ccc1[S](=O)(=O)N2C[CH](CN3CCN(CC3)c4ccc(F)cc4)[CH](C2)c5cccc(F)c5)[N+]([O-])=O
SMILES_CANONICALOpenEye OEToolkits2.0.7COc1cc(ccc1S(=O)(=O)N2C[C@H]([C@@H](C2)c3cccc(c3)F)CN4CCN(CC4)c5ccc(cc5)F)[N+](=O)[O-]
SMILESOpenEye OEToolkits2.0.7COc1cc(ccc1S(=O)(=O)N2CC(C(C2)c3cccc(c3)F)CN4CCN(CC4)c5ccc(cc5)F)[N+](=O)[O-]

253795

PDB entries from 2026-05-20

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