Chemical Components in the PDB

pdbe.org/chem
spacer

F6K : Summary

Code

F6K

One-letter code

X

Molecule name

Homosalinosporamide A - bound form

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (2~{R},3~{S},4~{R})-4-(3-chloranylpropyl)-2-[(~{S})-[(1~{S})-cyclohex-2-en-1-yl]-oxidanyl-methyl]-3-methyl-3-oxidanyl-5-oxidanylidene-pyrrolidine-2-carbaldehyde

Formula

C16 H24 Cl N O4

Formal charge

0

Molecular weight

329.819 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C[C]1(O)[CH](CCCCl)C(=O)N[C]1(C=O)[CH](O)[CH]2CCCC=C2
SMILES OpenEye OEToolkits 2.0.6 CC1(C(C(=O)NC1(C=O)C(C2CCCC=C2)O)CCCCl)O
Canonical SMILES CACTVS 3.385 C[C@]1(O)[C@@H](CCCCl)C(=O)N[C@]1(C=O)[C@@H](O)[C@H]2CCCC=C2
Canonical SMILES OpenEye OEToolkits 2.0.6 C[C@@]1([C@H](C(=O)N[C@]1(C=O)[C@H]([C@H]2CCCC=C2)O)CCCCl)O

IUPAC InChI

InChI=1S/C16H24ClNO4/c1-15(22)12(8-5-9-17)14(21)18-16(15,10-19)13(20)11-6-3-2-4-7-11/h3,6,10-13,20,22H,2,4-5,7-9H2,1H3,(H,18,21)/t11-,12+,13+,15+,16-/m1/s1

IUPAC InChI key

XHBWODCKUDRKAV-VRUQUDLLSA-N
F6K

wwPDB Information

Atom count

46 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-06-02

Last modified at

2018-07-27

Status

Released

Obsoleted

Not Assigned