Chemical Components in the PDB

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K5G : Summary

Code

K5G

One-letter code

X

Molecule name

4-(3-bromophenoxy)-N-[(3S)-2-oxothiolan-3-yl]butanamide

Systematic names

ProgramVersionName
ACDLabs 12.01 4-(3-bromophenoxy)-N-[(3S)-2-oxothiolan-3-yl]butanamide
OpenEye OEToolkits 2.0.6 4-(3-bromanylphenoxy)-~{N}-[(3~{S})-2-oxidanylidenethiolan-3-yl]butanamide

Formula

C14 H16 Br N O3 S

Formal charge

0

Molecular weight

358.251 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Brc2cc(OCCCC(NC1C(SCC1)=O)=O)ccc2
SMILES CACTVS 3.385 Brc1cccc(OCCCC(=O)N[CH]2CCSC2=O)c1
SMILES OpenEye OEToolkits 2.0.6 c1cc(cc(c1)Br)OCCCC(=O)NC2CCSC2=O
Canonical SMILES CACTVS 3.385 Brc1cccc(OCCCC(=O)N[C@H]2CCSC2=O)c1
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(cc(c1)Br)OCCCC(=O)N[C@H]2CCSC2=O

IUPAC InChI

InChI=1S/C14H16BrNO3S/c15-10-3-1-4-11(9-10)19-7-2-5-13(17)16-12-6-8-20-14(12)18/h1,3-4,9,12H,2,5-8H2,(H,16,17)/t12-/m0/s1

IUPAC InChI key

WTRVPDIAMVDWRQ-LBPRGKRZSA-N
K5G

wwPDB Information

Atom count

36 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-10-30

Last modified at

2019-03-29

Status

Released

Obsoleted

Not Assigned