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SummaryGeometryRelated PDB entries

ULX

Summary
Name:[4-({[(3R)-1-[(1H-indol-3-yl)methyl]-3-{[4-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl]methyl}amino)-3-nitrophenyl]methanol
Formula:C29 H31 F3 N4 O3
Formal charge:0
Formula weight:540.577 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.01[3-(dihydroxyamino)-4-({[(3R)-1-[(1H-indol-3-yl)methyl]-3-{[4-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl]methyl}amino)phenyl]methanol
OpenEye OEToolkits2.0.7[3-[bis(oxidanyl)amino]-4-[[(3~{R})-1-(1~{H}-indol-3-ylmethyl)-3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methylamino]phenyl]methanol

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01FC(F)(F)c1ccc(cc1)CC1(CCN(Cc2c[NH]c3ccccc23)C1)CNc1ccc(CO)cc1N(O)O
InChIInChI1.06InChI=1S/C29H31F3N4O3/c30-29(31,32)23-8-5-20(6-9-23)14-28(18-34-26-10-7-21(17-37)13-27(26)36(38)39)11-12-35(19-28)16-22-15-33-25-4-2-1-3-24(22)25/h1-10,13,15,33-34,37-39H,11-12,14,16-19H2/t28-/m0/s1
InChIKeyInChI1.06IYYLJCBCDAMUPF-NDEPHWFRSA-N
SMILES_CANONICALCACTVS3.385OCc1ccc(NC[C@]2(CCN(Cc3c[nH]c4ccccc34)C2)Cc5ccc(cc5)C(F)(F)F)c(c1)N(O)O
SMILESCACTVS3.385OCc1ccc(NC[C]2(CCN(Cc3c[nH]c4ccccc34)C2)Cc5ccc(cc5)C(F)(F)F)c(c1)N(O)O
SMILES_CANONICALOpenEye OEToolkits2.0.7c1ccc2c(c1)c(c[nH]2)CN3CC[C@](C3)(Cc4ccc(cc4)C(F)(F)F)CNc5ccc(cc5N(O)O)CO
SMILESOpenEye OEToolkits2.0.7c1ccc2c(c1)c(c[nH]2)CN3CCC(C3)(Cc4ccc(cc4)C(F)(F)F)CNc5ccc(cc5N(O)O)CO

222415

数据于2024-07-10公开中

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