Chemical Components in the PDB

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BN7 : Summary

Code

BN7

One-letter code

X

Molecule name

2-methylpropyl 5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoate

Systematic names

ProgramVersionName
ACDLabs 12.01 2-methylpropyl 5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoate
OpenEye OEToolkits 2.0.6 2-methylpropyl 5-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate

Formula

C14 H24 N2 O3 S

Formal charge

0

Molecular weight

300.417 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(OCC(C)C)CCCCC2C1NC(=O)NC1CS2
SMILES CACTVS 3.385 CC(C)COC(=O)CCCC[CH]1SC[CH]2NC(=O)N[CH]12
SMILES OpenEye OEToolkits 2.0.6 CC(C)COC(=O)CCCCC1C2C(CS1)NC(=O)N2
Canonical SMILES CACTVS 3.385 CC(C)COC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(C)COC(=O)CCCC[C@H]1[C@@H]2[C@H](CS1)NC(=O)N2

IUPAC InChI

InChI=1S/C14H24N2O3S/c1-9(2)7-19-12(17)6-4-3-5-11-13-10(8-20-11)15-14(18)16-13/h9-11,13H,3-8H2,1-2H3,(H2,15,16,18)/t10-,11-,13-/m0/s1

IUPAC InChI key

TYWDFVAUHFABAM-GVXVVHGQSA-N
BN7

wwPDB Information

Atom count

44 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-04-03

Last modified at

2018-03-29

Status

Released

Obsoleted

Not Assigned