Chemical Components in the PDB

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YUM : Summary

Code

YUM

One-letter code

X

Molecule name

(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-3-hydroxy-4-[{4-[(1S)-1-hydroxyethyl]benzene-1-sulfonyl}(2-methylpropyl)amino]-1-{4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl}butan-2-yl]carbamate

Systematic names

ProgramVersionName
ACDLabs 12.01 (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-3-hydroxy-4-[{4-[(1S)-1-hydroxyethyl]benzene-1-sulfonyl}(2-methylpropyl)amino]-1-{4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl}butan-2-yl]carbamate
OpenEye OEToolkits 2.0.7 [(3~{a}~{S},4~{R},6~{a}~{R})-2,3,3~{a},4,5,6~{a}-hexahydrofuro[2,3-b]furan-4-yl] ~{N}-[(2~{S},3~{R})-4-[2-methylpropyl-[4-[(1~{S})-1-oxidanylethyl]phenyl]sulfonyl-amino]-1-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-3-oxidanyl-butan-2-yl]carbamate

Formula

C34 H45 N3 O9 S2

Formal charge

0

Molecular weight

703.866 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Cc1nc(COc2ccc(CC(NC(=O)OC3COC4OCCC43)C(O)CN(CC(C)C)S(=O)(=O)c3ccc(cc3)C(C)O)cc2)cs1
SMILES CACTVS 3.385 CC(C)CN(C[CH](O)[CH](Cc1ccc(OCc2csc(C)n2)cc1)NC(=O)O[CH]3CO[CH]4OCC[CH]34)[S](=O)(=O)c5ccc(cc5)[CH](C)O
SMILES OpenEye OEToolkits 2.0.7 Cc1nc(cs1)COc2ccc(cc2)CC(C(CN(CC(C)C)S(=O)(=O)c3ccc(cc3)C(C)O)O)NC(=O)OC4COC5C4CCO5
Canonical SMILES CACTVS 3.385 CC(C)CN(C[C@@H](O)[C@H](Cc1ccc(OCc2csc(C)n2)cc1)NC(=O)O[C@H]3CO[C@H]4OCC[C@@H]34)[S](=O)(=O)c5ccc(cc5)[C@H](C)O
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1nc(cs1)COc2ccc(cc2)C[C@@H]([C@@H](CN(CC(C)C)S(=O)(=O)c3ccc(cc3)[C@H](C)O)O)NC(=O)O[C@H]4CO[C@@H]5[C@H]4CCO5

IUPAC InChI

InChI=1S/C34H45N3O9S2/c1-21(2)16-37(48(41,42)28-11-7-25(8-12-28)22(3)38)17-31(39)30(36-34(40)46-32-19-45-33-29(32)13-14-43-33)15-24-5-9-27(10-6-24)44-18-26-20-47-23(4)35-26/h5-12,20-22,29-33,38-39H,13-19H2,1-4H3,(H,36,40)/t22-,29-,30-,31+,32-,33+/m0/s1

IUPAC InChI key

FMJNTAVHNLSSOR-XSXYQVDFSA-N
YUM

wwPDB Information

Atom count

93 (48 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-04-01

Last modified at

2022-04-01

Status

Released

Obsoleted

Not Assigned