Chemical Components in the PDB

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6KR : Summary

Code

6KR

One-letter code

X

Molecule name

(3R,3aS,7aR)-hexahydro-4H-furo[2,3-b]pyran-3-yl {(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-[(3R,5R,7R)-tricyclo[3.3.1.1~3,7~]decan-1-yl]butan-2-yl}carbamate

Systematic names

ProgramVersionName
ACDLabs 12.01 (3R,3aS,7aR)-hexahydro-4H-furo[2,3-b]pyran-3-yl {(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-[(3R,5R,7R)-tricyclo[3.3.1.1~3,7~]decan-1-yl]butan-2-yl}carbamate
OpenEye OEToolkits 2.0.4 [(3~{R},3~{a}~{S},7~{a}~{R})-3,3~{a},4,5,6,7~{a}-hexahydro-2~{H}-furo[2,3-b]pyran-3-yl] ~{N}-[(2~{S},3~{R})-1-(1-adamantyl)-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-3-oxidanyl-butan-2-yl]carbamate

Formula

C33 H50 N2 O8 S

Formal charge

0

Molecular weight

634.824 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(c1ccc(cc1)OC)(N(CC(C)C)CC(O)C(NC(OC2COC3OCCCC23)=O)CC64CC5CC(C4)CC(C5)C6)=O
SMILES CACTVS 3.385 COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[CH](O)[CH](CC23CC4CC(CC(C4)C2)C3)NC(=O)O[CH]5CO[CH]6OCCC[CH]56
SMILES OpenEye OEToolkits 2.0.4 CC(C)CN(CC(C(CC12CC3CC(C1)CC(C3)C2)NC(=O)OC4COC5C4CCCO5)O)S(=O)(=O)c6ccc(cc6)OC
Canonical SMILES CACTVS 3.385 COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](CC23CC4CC(CC(C4)C2)C3)NC(=O)O[C@H]5CO[C@H]6OCCC[C@@H]56
Canonical SMILES OpenEye OEToolkits 2.0.4 CC(C)CN(C[C@H]([C@H](CC12CC3CC(C1)CC(C3)C2)NC(=O)O[C@H]4CO[C@@H]5[C@H]4CCCO5)O)S(=O)(=O)c6ccc(cc6)OC

IUPAC InChI

InChI=1S/C33H50N2O8S/c1-21(2)18-35(44(38,39)26-8-6-25(40-3)7-9-26)19-29(36)28(17-33-14-22-11-23(15-33)13-24(12-22)16-33)34-32(37)43-30-20-42-31-27(30)5-4-10-41-31/h6-9,21-24,27-31,36H,4-5,10-20H2,1-3H3,(H,34,37)/t22-,23+,24-,27-,28-,29+,30-,31+,33-/m0/s1

IUPAC InChI key

HFTRJIHLZBXXJY-GCYYGDMXSA-N
6KR

wwPDB Information

Atom count

94 (44 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-04-22

Last modified at

2016-09-16

Status

Released

Obsoleted

Not Assigned