Chemical Components in the PDB

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K5D : Summary

Code

K5D

One-letter code

X

Molecule name

2-(3-bromophenoxy)-N-[(1S,2S,3R,5S)-2-hydroxybicyclo[3.1.0]hexan-3-yl]acetamide

Systematic names

ProgramVersionName
ACDLabs 12.01 2-(3-bromophenoxy)-N-[(1S,2S,3R,5S)-2-hydroxybicyclo[3.1.0]hexan-3-yl]acetamide
OpenEye OEToolkits 2.0.6 2-(3-bromanylphenoxy)-~{N}-[(1~{S},2~{S},3~{R},5~{S})-2-oxidanyl-3-bicyclo[3.1.0]hexanyl]ethanamide

Formula

C14 H16 Br N O3

Formal charge

0

Molecular weight

326.186 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c3cc(Br)cc(OCC(=O)NC2C(C1C(C1)C2)O)c3
SMILES CACTVS 3.385 O[CH]1[CH](C[CH]2C[CH]12)NC(=O)COc3cccc(Br)c3
SMILES OpenEye OEToolkits 2.0.6 c1cc(cc(c1)Br)OCC(=O)NC2CC3CC3C2O
Canonical SMILES CACTVS 3.385 O[C@@H]1[C@@H](C[C@@H]2C[C@H]12)NC(=O)COc3cccc(Br)c3
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(cc(c1)Br)OCC(=O)N[C@@H]2C[C@@H]3C[C@@H]3[C@@H]2O

IUPAC InChI

InChI=1S/C14H16BrNO3/c15-9-2-1-3-10(6-9)19-7-13(17)16-12-5-8-4-11(8)14(12)18/h1-3,6,8,11-12,14,18H,4-5,7H2,(H,16,17)/t8?,11?,12-,14+/m1/s1

IUPAC InChI key

ZHUQGQJYDVDPGM-GJBBRRBDSA-N
K5D

wwPDB Information

Atom count

35 (19 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