Chemical Components in the PDB

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G6R : Summary

Code

G6R

One-letter code

X

Molecule name

N-[(2S,3R)-4-[{[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-2-[(3S,3aR,5S,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl]acetamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(2S,3R)-4-[{[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-2-[(3S,3aR,5S,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl]acetamide

Formula

C34 H42 F2 N4 O6 S2

Formal charge

0

Molecular weight

704.847 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c7c(CC(C(CN(CC(C)C)S(c1ccc2c(c1)sc(n2)NC3CC3)(=O)=O)O)NC(CC6C5CC4C6COC4OC5)=O)cc(cc7F)F
SMILES CACTVS 3.385 CC(C)CN(C[CH](O)[CH](Cc1cc(F)cc(F)c1)NC(=O)C[CH]2[CH]3CO[CH]4OC[CH]2[CH]4C3)[S](=O)(=O)c5ccc6nc(NC7CC7)sc6c5
SMILES OpenEye OEToolkits 2.0.7 CC(C)CN(CC(C(Cc1cc(cc(c1)F)F)NC(=O)CC2C3CC4C2COC4OC3)O)S(=O)(=O)c5ccc6c(c5)sc(n6)NC7CC7
Canonical SMILES CACTVS 3.385 CC(C)CN(C[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)C[C@H]2[C@H]3CO[C@H]4OC[C@@H]2[C@H]4C3)[S](=O)(=O)c5ccc6nc(NC7CC7)sc6c5
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)CN(C[C@H]([C@H](Cc1cc(cc(c1)F)F)NC(=O)C[C@H]2[C@@H]3C[C@@H]4[C@H]2CO[C@@H]4OC3)O)S(=O)(=O)c5ccc6c(c5)sc(n6)NC7CC7

IUPAC InChI

InChI=1S/C34H42F2N4O6S2/c1-18(2)14-40(48(43,44)24-5-6-28-31(12-24)47-34(39-28)37-23-3-4-23)15-30(41)29(9-19-7-21(35)11-22(36)8-19)38-32(42)13-25-20-10-26-27(25)17-46-33(26)45-16-20/h5-8,11-12,18,20,23,25-27,29-30,33,41H,3-4,9-10,13-17H2,1-2H3,(H,37,39)(H,38,42)/t20-,25+,26-,27+,29+,30-,33+/m1/s1

IUPAC InChI key

BDFWTUGFCVLPRW-KVUOCWAWSA-N
G6R

wwPDB Information

Atom count

90 (48 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-12-31

Last modified at

2020-06-26

Status

Released

Obsoleted

Not Assigned