Chemical Components in the PDB

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3LW : Summary

Code

3LW

One-letter code

X

Molecule name

(3s,5s,7s)-N-[(5-bromothiophen-2-yl)methyl]tricyclo[3.3.1.1~3,7~]decan-1-aminium

Systematic names

ProgramVersionName
ACDLabs 12.01 (3s,5s,7s)-N-[(5-bromothiophen-2-yl)methyl]tricyclo[3.3.1.1~3,7~]decan-1-aminium
OpenEye OEToolkits 1.7.6 1-adamantyl-[(5-bromanylthiophen-2-yl)methyl]azanium

Formula

C15 H21 Br N S

Formal charge

1

Molecular weight

327.303 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Brc1sc(cc1)C[NH2+]C34CC2CC(CC(C2)C3)C4
SMILES CACTVS 3.385 Brc1sc(C[NH2+]C23CC4CC(CC(C4)C2)C3)cc1
SMILES OpenEye OEToolkits 1.7.6 c1cc(sc1C[NH2+]C23CC4CC(C2)CC(C4)C3)Br
Canonical SMILES CACTVS 3.385 Brc1sc(C[NH2+]C23CC4CC(CC(C4)C2)C3)cc1
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(sc1C[NH2+]C23CC4CC(C2)CC(C4)C3)Br

IUPAC InChI

InChI=1S/C15H20BrNS/c16-14-2-1-13(18-14)9-17-15-6-10-3-11(7-15)5-12(4-10)8-15/h1-2,10-12,17H,3-9H2/p+1/t10-,11+,12-,15-

IUPAC InChI key

IEDXEJPASCHMKZ-WUQLGEGHSA-O
3LW

wwPDB Information

Atom count

39 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-09-19

Last modified at

2014-12-19

Status

Released

Obsoleted

Not Assigned