Chemical Components in the PDB

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0H7 : Summary

Code

0H7

One-letter code

X

Molecule name

(3R)-1-azabicyclo[2.2.2]oct-3-yl[bis(5-chlorothiophen-2-yl)]methanol

Systematic names

ProgramVersionName
ACDLabs 12.01 (3R)-1-azabicyclo[2.2.2]oct-3-yl[bis(5-chlorothiophen-2-yl)]methanol
OpenEye OEToolkits 1.7.6 [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-bis(5-chloranylthiophen-2-yl)methanol

Formula

C16 H17 Cl2 N O S2

Formal charge

0

Molecular weight

374.348 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1sc(cc1)C(O)(c2sc(Cl)cc2)C4C3CCN(CC3)C4
SMILES CACTVS 3.370 OC([CH]1CN2CCC1CC2)(c3sc(Cl)cc3)c4sc(Cl)cc4
SMILES OpenEye OEToolkits 1.7.6 c1cc(sc1C(c2ccc(s2)Cl)(C3CN4CCC3CC4)O)Cl
Canonical SMILES CACTVS 3.370 OC([C@H]1CN2CCC1CC2)(c3sc(Cl)cc3)c4sc(Cl)cc4
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(sc1C(c2ccc(s2)Cl)([C@H]3CN4CCC3CC4)O)Cl

IUPAC InChI

InChI=1S/C16H17Cl2NOS2/c17-14-3-1-12(21-14)16(20,13-2-4-15(18)22-13)11-9-19-7-5-10(11)6-8-19/h1-4,10-11,20H,5-9H2/t11-/m0/s1

IUPAC InChI key

ZDHSJVXBNDEQSR-NSHDSACASA-N
0H7

wwPDB Information

Atom count

39 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-01-18

Last modified at

2013-04-12

Status

Released

Obsoleted

Not Assigned