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SummaryGeometryRelated PDB entries

VYR

Summary
Name:N-[(S)-1-[5-(5-Chloro-thiophen-2-yl)-isoxazol-3-ylmethyl]-2-(4-methoxy-piperidin-1-yl)-2-oxo-ethyl]-2-ethyl-3-(3-oxo-morpholin-4-yl)-benzenesulfonamide
Formula:C28 H33 Cl N4 O7 S2
Formal charge:0
Formula weight:637.167 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.01N-[(2S)-3-[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]-1-(4-methoxypiperidin-1-yl)-1-oxopropan-2-yl]-2-ethyl-3-(3-oxomorpholin-4-yl)benzenesulfonamide
OpenEye OEToolkits1.9.2N-[(2S)-3-[5-(5-chloranylthiophen-2-yl)-1,2-oxazol-3-yl]-1-(4-methoxypiperidin-1-yl)-1-oxidanylidene-propan-2-yl]-2-ethyl-3-(3-oxidanylidenemorpholin-4-yl)benzenesulfonamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Clc5sc(c1onc(c1)CC(C(=O)N2CCC(OC)CC2)NS(=O)(=O)c4cccc(N3C(=O)COCC3)c4CC)cc5
InChIInChI1.03InChI=1S/C28H33ClN4O7S2/c1-3-20-22(33-13-14-39-17-27(33)34)5-4-6-25(20)42(36,37)31-21(28(35)32-11-9-19(38-2)10-12-32)15-18-16-23(40-30-18)24-7-8-26(29)41-24/h4-8,16,19,21,31H,3,9-15,17H2,1-2H3/t21-/m0/s1
InChIKeyInChI1.03VOALXMVXTCHJGT-NRFANRHFSA-N
SMILES_CANONICALCACTVS3.385CCc1c(cccc1[S](=O)(=O)N[C@@H](Cc2cc(on2)c3sc(Cl)cc3)C(=O)N4CC[C@H](CC4)OC)N5CCOCC5=O
SMILESCACTVS3.385CCc1c(cccc1[S](=O)(=O)N[CH](Cc2cc(on2)c3sc(Cl)cc3)C(=O)N4CC[CH](CC4)OC)N5CCOCC5=O
SMILES_CANONICALOpenEye OEToolkits1.9.2CCc1c(cccc1S(=O)(=O)N[C@@H](Cc2cc(on2)c3ccc(s3)Cl)C(=O)N4CCC(CC4)OC)N5CCOCC5=O
SMILESOpenEye OEToolkits1.9.2CCc1c(cccc1S(=O)(=O)NC(Cc2cc(on2)c3ccc(s3)Cl)C(=O)N4CCC(CC4)OC)N5CCOCC5=O

218853

PDB entries from 2024-04-24

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