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G43 : Summary

Code

G43

One-letter code

X

Molecule name

[(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})-1-(3-chloranyl-4-methoxy-phenyl)-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-3-oxidanyl-butan-2-yl]carbamate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.5 [(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})-1-(3-chloranyl-4-methoxy-phenyl)-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-3-oxidanyl-butan-2-yl]carbamate

Formula

C29 H39 Cl N2 O9 S

Formal charge

0

Molecular weight

627.146 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[CH](O)[CH](Cc2ccc(OC)c(Cl)c2)NC(=O)O[CH]3CO[CH]4OCC[CH]34
SMILES OpenEye OEToolkits 2.0.5 CC(C)CN(CC(C(Cc1ccc(c(c1)Cl)OC)NC(=O)OC2COC3C2CCO3)O)S(=O)(=O)c4ccc(cc4)OC
Canonical SMILES CACTVS 3.385 COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccc(OC)c(Cl)c2)NC(=O)O[C@H]3CO[C@H]4OCC[C@@H]34
Canonical SMILES OpenEye OEToolkits 2.0.5 CC(C)CN(C[C@H]([C@H](Cc1ccc(c(c1)Cl)OC)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)c4ccc(cc4)OC

IUPAC InChI

InChI=1S/C29H39ClN2O9S/c1-18(2)15-32(42(35,36)21-8-6-20(37-3)7-9-21)16-25(33)24(14-19-5-10-26(38-4)23(30)13-19)31-29(34)41-27-17-40-28-22(27)11-12-39-28/h5-10,13,18,22,24-25,27-28,33H,11-12,14-17H2,1-4H3,(H,31,34)/t22-,24-,25+,27-,28+/m0/s1

IUPAC InChI key

FLSRFZYWTGMNQK-RQPPUJIYSA-N
G43

wwPDB Information

Atom count

81 (42 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-06-03

Last modified at

2016-08-24

Status

Released

Obsoleted

Not Assigned