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SummaryGeometryRelated PDB entries

UKP

Summary
Name:[2,4,6-TRIISOPROPYL-PHENYLSULFONYL-L-[3-AMIDINO-PHENYLALANINYL]]-N'-BETA-ALANINYL-PIPERAZINE
Synonyms:[2,4,6-TRIISOPROPYL-PHENYLSULFONYL-L-[3-AMIDINO-PHENYLALANINE]]-PIPERAZINE-N'-BETA-ALANINE
Formula:C32 H48 N6 O4 S
Formal charge:0
Formula weight:612.826 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.043-[(2S)-3-(4-beta-alanylpiperazin-1-yl)-3-oxo-2-({[2,4,6-tris(1-methylethyl)phenyl]sulfonyl}amino)propyl]benzenecarboximidamide
OpenEye OEToolkits1.5.03-[(2S)-3-[4-(3-aminopropanoyl)piperazin-1-yl]-3-oxo-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]propyl]benzenecarboximidamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(N3CCN(C(=O)C(NS(=O)(=O)c1c(cc(cc1C(C)C)C(C)C)C(C)C)Cc2cc(C(=[N@H])N)ccc2)CC3)CCN
SMILES_CANONICALCACTVS3.341CC(C)c1cc(C(C)C)c(c(c1)C(C)C)[S](=O)(=O)N[C@@H](Cc2cccc(c2)C(N)=N)C(=O)N3CCN(CC3)C(=O)CCN
SMILESCACTVS3.341CC(C)c1cc(C(C)C)c(c(c1)C(C)C)[S](=O)(=O)N[CH](Cc2cccc(c2)C(N)=N)C(=O)N3CCN(CC3)C(=O)CCN
SMILES_CANONICALOpenEye OEToolkits1.5.0CC(C)c1cc(c(c(c1)C(C)C)S(=O)(=O)N[C@@H](Cc2cccc(c2)C(=N)N)C(=O)N3CCN(CC3)C(=O)CCN)C(C)C
SMILESOpenEye OEToolkits1.5.0CC(C)c1cc(c(c(c1)C(C)C)S(=O)(=O)NC(Cc2cccc(c2)C(=N)N)C(=O)N3CCN(CC3)C(=O)CCN)C(C)C
InChIInChI1.03InChI=1S/C32H48N6O4S/c1-20(2)25-18-26(21(3)4)30(27(19-25)22(5)6)43(41,42)36-28(17-23-8-7-9-24(16-23)31(34)35)32(40)38-14-12-37(13-15-38)29(39)10-11-33/h7-9,16,18-22,28,36H,10-15,17,33H2,1-6H3,(H3,34,35)/t28-/m0/s1
InChIKeyInChI1.03WATXEHGLYJKXOF-NDEPHWFRSA-N

218853

PDB entries from 2024-04-24

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