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SummaryGeometryRelated PDB entries

QDG

Summary
Name:4-(3-bromo-4-{4-[4-({(2R,4S)-2-(2,4-dichlorophenyl)-2-[(1H-1,2,4-triazol-1-yl)methyl]-1,3-dioxolan-4-yl}methoxy)phenyl]piperazin-1-yl}phenyl)-2-[(2S)-butan-2-yl]-2,4-dihydro-3H-1,2,4-triazol-3-one
Formula:C35 H37 Br Cl2 N8 O4
Formal charge:0
Formula weight:784.529 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.014-(3-bromo-4-{4-[4-({(2R,4S)-2-(2,4-dichlorophenyl)-2-[(1H-1,2,4-triazol-1-yl)methyl]-1,3-dioxolan-4-yl}methoxy)phenyl]piperazin-1-yl}phenyl)-2-[(2S)-butan-2-yl]-2,4-dihydro-3H-1,2,4-triazol-3-one
OpenEye OEToolkits2.0.74-[3-bromanyl-4-[4-[4-[[(2~{R},4~{S})-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[(2~{S})-butan-2-yl]-1,2,4-triazol-3-one

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01C(C6(c1c(Cl)cc(cc1)Cl)OCC(COc2ccc(cc2)N5CCN(c3ccc(cc3Br)N4C(N(N=C4)C(C)CC)=O)CC5)O6)n7cncn7
InChIInChI1.03InChI=1S/C35H37BrCl2N8O4/c1-3-24(2)46-34(47)45(23-41-46)27-7-11-33(31(36)17-27)43-14-12-42(13-15-43)26-5-8-28(9-6-26)48-18-29-19-49-35(50-29,20-44-22-39-21-40-44)30-10-4-25(37)16-32(30)38/h4-11,16-17,21-24,29H,3,12-15,18-20H2,1-2H3/t24-,29-,35-/m0/s1
InChIKeyInChI1.03NLXNHAVZBIVNIU-DIDXUJGESA-N
SMILES_CANONICALCACTVS3.385CC[C@H](C)N1N=CN(C1=O)c2ccc(N3CCN(CC3)c4ccc(OC[C@H]5CO[C@@](Cn6cncn6)(O5)c7ccc(Cl)cc7Cl)cc4)c(Br)c2
SMILESCACTVS3.385CC[CH](C)N1N=CN(C1=O)c2ccc(N3CCN(CC3)c4ccc(OC[CH]5CO[C](Cn6cncn6)(O5)c7ccc(Cl)cc7Cl)cc4)c(Br)c2
SMILES_CANONICALOpenEye OEToolkits2.0.7CC[C@H](C)N1C(=O)N(C=N1)c2ccc(c(c2)Br)N3CCN(CC3)c4ccc(cc4)OC[C@H]5CO[C@](O5)(Cn6cncn6)c7ccc(cc7Cl)Cl
SMILESOpenEye OEToolkits2.0.7CCC(C)N1C(=O)N(C=N1)c2ccc(c(c2)Br)N3CCN(CC3)c4ccc(cc4)OCC5COC(O5)(Cn6cncn6)c7ccc(cc7Cl)Cl

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