Chemical Components in the PDB

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G04 : Summary

Code

G04

One-letter code

X

Molecule name

(3R,3aS,4R,6aR)-4-methoxyhexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate

Systematic names

ProgramVersionName
ACDLabs 12.01 (3R,3aS,4R,6aR)-4-methoxyhexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate
OpenEye OEToolkits 1.7.0 [(3R,3aS,4R,6aR)-4-methoxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-3-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenyl-butan-2-yl]carbamate

Formula

C29 H40 N2 O9 S

Formal charge

0

Molecular weight

592.701 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(c1ccc(OC)cc1)N(CC(C)C)CC(O)C(NC(=O)OC2COC3OCC(OC)C23)Cc4ccccc4
SMILES CACTVS 3.370 CO[CH]1CO[CH]2OC[CH](OC(=O)N[CH](Cc3ccccc3)[CH](O)CN(CC(C)C)[S](=O)(=O)c4ccc(OC)cc4)[CH]12
SMILES OpenEye OEToolkits 1.7.0 CC(C)CN(CC(C(Cc1ccccc1)NC(=O)OC2COC3C2C(CO3)OC)O)S(=O)(=O)c4ccc(cc4)OC
Canonical SMILES CACTVS 3.370 CO[C@H]1CO[C@@H]2OC[C@H](OC(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)[S](=O)(=O)c4ccc(OC)cc4)[C@H]12
Canonical SMILES OpenEye OEToolkits 1.7.0 CC(C)C[N@@](C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2[C@H](CO3)OC)O)S(=O)(=O)c4ccc(cc4)OC

IUPAC InChI

InChI=1S/C29H40N2O9S/c1-19(2)15-31(41(34,35)22-12-10-21(36-3)11-13-22)16-24(32)23(14-20-8-6-5-7-9-20)30-29(33)40-26-18-39-28-27(26)25(37-4)17-38-28/h5-13,19,23-28,32H,14-18H2,1-4H3,(H,30,33)/t23-,24+,25-,26-,27-,28+/m0/s1

IUPAC InChI key

YOBNNQXGIZIFRK-ZXOGEQNHSA-N
G04

wwPDB Information

Atom count

81 (41 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-01-18

Last modified at

2011-12-16

Status

Released

Obsoleted

Not Assigned