Chemical Components in the PDB

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6WR : Summary

Code

6WR

One-letter code

X

Molecule name

(1~{S},3~{a}~{R},7~{a}~{S})-5-(2-chloranyl-4-oxidanyl-phenyl)-2,3,3~{a},4,7,7~{a}-hexahydro-1~{H}-inden-1-ol

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.5 (1~{S},3~{a}~{R},7~{a}~{S})-5-(2-chloranyl-4-oxidanyl-phenyl)-2,3,3~{a},4,7,7~{a}-hexahydro-1~{H}-inden-1-ol

Formula

C15 H17 Cl O2

Formal charge

0

Molecular weight

264.747 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 O[CH]1CC[CH]2CC(=CC[CH]12)c3ccc(O)cc3Cl
SMILES OpenEye OEToolkits 2.0.5 c1cc(c(cc1O)Cl)C2=CCC3C(C2)CCC3O
Canonical SMILES CACTVS 3.385 O[C@H]1CC[C@@H]2CC(=CC[C@H]12)c3ccc(O)cc3Cl
Canonical SMILES OpenEye OEToolkits 2.0.5 c1cc(c(cc1O)Cl)C2=CC[C@H]3[C@@H](C2)CC[C@@H]3O

IUPAC InChI

InChI=1S/C15H17ClO2/c16-14-8-11(17)3-5-12(14)9-1-4-13-10(7-9)2-6-15(13)18/h1,3,5,8,10,13,15,17-18H,2,4,6-7H2/t10-,13+,15+/m1/s1

IUPAC InChI key

QQVIWGFCZXIXCJ-DGFSRKRXSA-N
6WR

wwPDB Information

Atom count

35 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-07-11

Last modified at

2017-01-13

Status

Released

Obsoleted

Not Assigned