Chemical Components in the PDB

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6IF : Summary

Code

6IF

One-letter code

X

Molecule name

methyl 7-chloro-6,7,8-trideoxy-6-{[(4S,5aS,8S,8aR)-4-(2-methylpropyl)octahydro-2H-oxepino[2,3-c]pyrrole-8-carbonyl]amino}-1-thio-L-threo-alpha-D-galacto-octopyranoside

Systematic names

ProgramVersionName
ACDLabs 12.01 methyl 7-chloro-6,7,8-trideoxy-6-{[(4S,5aS,8S,8aR)-4-(2-methylpropyl)octahydro-2H-oxepino[2,3-c]pyrrole-8-carbonyl]amino}-1-thio-L-threo-alpha-D-galacto-octopyranoside
OpenEye OEToolkits 2.0.7 (4~{S},5~{a}~{S},8~{S},8~{a}~{R})-~{N}-[(1~{S},2~{S})-2-chloranyl-1-[(2~{R},3~{R},4~{S},5~{R},6~{R})-6-methylsulfanyl-3,4,5-tris(oxidanyl)oxan-2-yl]propyl]-4-(2-methylpropyl)-3,4,5,5~{a},6,7,8,8~{a}-octahydro-2~{H}-oxepino[2,3-c]pyrrole-8-carboxamide

Formula

C22 H39 Cl N2 O6 S

Formal charge

0

Molecular weight

495.073 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 OC1C(O)C(O)C(OC1SC)C(NC(=O)C1NCC2CC(CC(C)C)CCOC21)C(C)Cl
SMILES CACTVS 3.385 CS[CH]1O[CH]([CH](O)[CH](O)[CH]1O)[CH](NC(=O)[CH]2NC[CH]3C[CH](CCO[CH]23)CC(C)C)[CH](C)Cl
SMILES OpenEye OEToolkits 2.0.7 CC(C)CC1CCOC2C(C1)CNC2C(=O)NC(C3C(C(C(C(O3)SC)O)O)O)C(C)Cl
Canonical SMILES CACTVS 3.385 CS[C@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)[C@H](NC(=O)[C@H]2NC[C@@H]3C[C@@H](CCO[C@@H]23)CC(C)C)[C@H](C)Cl
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@@H]([C@H]([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)SC)O)O)O)NC(=O)[C@@H]2[C@H]3[C@@H](C[C@@H](CCO3)CC(C)C)CN2)Cl

IUPAC InChI

InChI=1S/C22H39ClN2O6S/c1-10(2)7-12-5-6-30-19-13(8-12)9-24-15(19)21(29)25-14(11(3)23)20-17(27)16(26)18(28)22(31-20)32-4/h10-20,22,24,26-28H,5-9H2,1-4H3,(H,25,29)/t11-,12-,13-,14+,15-,16-,17+,18+,19+,20+,22+/m0/s1

IUPAC InChI key

JPCLUJPDWMBCAA-SUTQZAMLSA-N
6IF

wwPDB Information

Atom count

71 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-08-06

Last modified at

2021-10-08

Status

Released

Obsoleted

Not Assigned