Chemical Components in the PDB

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8BG : Summary

Code

8BG

One-letter code

X

Molecule name

(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2S)-1-(1-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}cyclopropyl)-1-hydroxy-3-phenylpropan-2-yl]carbamate

Systematic names

ProgramVersionName
ACDLabs 12.01 (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2S)-1-(1-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}cyclopropyl)-1-hydroxy-3-phenylpropan-2-yl]carbamate
OpenEye OEToolkits 2.0.6 [(3~{a}~{S},4~{R},6~{a}~{R})-2,3,3~{a},4,5,6~{a}-hexahydrofuro[2,3-b]furan-4-yl] ~{N}-[(1~{S},2~{S})-1-[1-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]cyclopropyl]-1-oxidanyl-3-phenyl-propan-2-yl]carbamate

Formula

C29 H39 N3 O7 S

Formal charge

0

Molecular weight

573.701 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c5c(S(N(C1(CC1)C(C(NC(OC2COC3C2CCO3)=O)Cc4ccccc4)O)CC(C)C)(=O)=O)ccc(c5)N
SMILES CACTVS 3.385 CC(C)CN(C1(CC1)[CH](O)[CH](Cc2ccccc2)NC(=O)O[CH]3CO[CH]4OCC[CH]34)[S](=O)(=O)c5ccc(N)cc5
SMILES OpenEye OEToolkits 2.0.6 CC(C)CN(C1(CC1)C(C(Cc2ccccc2)NC(=O)OC3COC4C3CCO4)O)S(=O)(=O)c5ccc(cc5)N
Canonical SMILES CACTVS 3.385 CC(C)CN(C1(CC1)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]3CO[C@H]4OCC[C@@H]34)[S](=O)(=O)c5ccc(N)cc5
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(C)CN(C1(CC1)[C@H]([C@H](Cc2ccccc2)NC(=O)O[C@H]3CO[C@@H]4[C@H]3CCO4)O)S(=O)(=O)c5ccc(cc5)N

IUPAC InChI

InChI=1S/C29H39N3O7S/c1-19(2)17-32(40(35,36)22-10-8-21(30)9-11-22)29(13-14-29)26(33)24(16-20-6-4-3-5-7-20)31-28(34)39-25-18-38-27-23(25)12-15-37-27/h3-11,19,23-27,33H,12-18,30H2,1-2H3,(H,31,34)/t23-,24-,25-,26-,27+/m0/s1

IUPAC InChI key

WFENPWNMNFDXOO-JSLVBRCRSA-N
8BG

wwPDB Information

Atom count

79 (40 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-01-17

Last modified at

2018-01-05

Status

Released

Obsoleted

Not Assigned