Chemical Components in the PDB

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7RD : Summary

Code

7RD

One-letter code

X

Molecule name

(R,E)-3-(4-AZIDOBUTYL)-4-HYDROXY-5-METHYL-5-(2-METHYLBUTA-1,3-DIEN-1-YL)THIOPHEN-2(5H)-ONE

Systematic names

ProgramVersionName
ACDLabs 12.01 (5R)-3-(4-azidobutyl)-4-hydroxy-5-methyl-5-[(1E)-2-methylbuta-1,3-dien-1-yl]thiophen-2(5H)-one
OpenEye OEToolkits 1.9.2 (5R)-3-(4-azidobutyl)-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]-4-oxidanyl-thiophen-2-one

Formula

C14 H19 N3 O2 S

Formal charge

0

Molecular weight

293.385 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C1SC(/C=C(/C=C)C)(C(O)=C1CCCC/N=[N+]=[N-])C
SMILES CACTVS 3.385 CC(C=C)=C[C]1(C)SC(=O)C(=C1O)CCCCN=[N+]=[N-]
SMILES OpenEye OEToolkits 1.9.2 CC(=CC1(C(=C(C(=O)S1)CCCCN=[N+]=[N-])O)C)C=C
Canonical SMILES CACTVS 3.385 C\C(C=C)=C/[C@@]1(C)SC(=O)C(=C1O)CCCCN=[N+]=[N-]
Canonical SMILES OpenEye OEToolkits 1.9.2 C/C(=C\[C@@]1(C(=C(C(=O)S1)CCCCN=[N+]=[N-])O)C)/C=C

IUPAC InChI

InChI=1S/C14H19N3O2S/c1-4-10(2)9-14(3)12(18)11(13(19)20-14)7-5-6-8-16-17-15/h4,9,18H,1,5-8H2,2-3H3/b10-9+/t14-/m1/s1

IUPAC InChI key

YWCFDTCBMVZYIG-ATWMFIQVSA-N
7RD

wwPDB Information

Atom count

39 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-09-19

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned