Chemical Components in the PDB

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QFI : Summary

Code

QFI

One-letter code

X

Molecule name

({4-[(2S,3R)-2-({[(3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YLOXY]CARBONYL}AMINO)-3-HYDROXY-4-{ISOBUTYL[(4-METHOXYPHENYL)SULFONYL]AMINO}BUTYL]PHENOXY}METHYL)PHOSPHONIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 ({4-[(2S,3R)-2-({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yloxy]carbonyl}amino)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}butyl]phenoxy}methyl)phosphonic acid
OpenEye OEToolkits 1.5.0 [4-[(2S,3R)-2-[[(3R,3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[3,2-d]furan-3-yl]oxycarbonylamino]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenoxy]methylphosphonic acid

Formula

C29 H41 N2 O12 P S

Formal charge

0

Molecular weight

672.681 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=S(=O)(c1ccc(OC)cc1)N(CC(C)C)CC(O)C(NC(=O)OC2COC3OCCC23)Cc4ccc(OCP(=O)(O)O)cc4
SMILES CACTVS 3.341 COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[CH](O)[CH](Cc2ccc(OC[P](O)(O)=O)cc2)NC(=O)O[CH]3CO[CH]4OCC[CH]34
SMILES OpenEye OEToolkits 1.5.0 CC(C)CN(CC(C(Cc1ccc(cc1)OCP(=O)(O)O)NC(=O)OC2COC3C2CCO3)O)S(=O)(=O)c4ccc(cc4)OC
Canonical SMILES CACTVS 3.341 COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccc(OC[P](O)(O)=O)cc2)NC(=O)O[C@H]3CO[C@H]4OCC[C@@H]34
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(C)C[N@@](C[C@H]([C@H](Cc1ccc(cc1)OCP(=O)(O)O)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)c4ccc(cc4)OC

IUPAC InChI

InChI=1S/C29H41N2O12PS/c1-19(2)15-31(45(37,38)23-10-8-21(39-3)9-11-23)16-26(32)25(14-20-4-6-22(7-5-20)42-18-44(34,35)36)30-29(33)43-27-17-41-28-24(27)12-13-40-28/h4-11,19,24-28,32H,12-18H2,1-3H3,(H,30,33)(H2,34,35,36)/t24-,25-,26+,27-,28+/m0/s1

IUPAC InChI key

VGMTVMSJTCIQMF-AJIIGFCHSA-N
QFI

wwPDB Information

Atom count

86 (45 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-08-24

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned