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7G1 : Summary

Code

7G1

One-letter code

X

Molecule name

(1S,1'S,3a'S,7a'S)-7a'-methyl-1',2,2',3,3',3a',4',6',7',7a'-decahydro-1,5'-spirobi[indene]-1',5-diol

Systematic names

ProgramVersionName
ACDLabs 12.01 (1S,1'S,3a'S,7a'S)-7a'-methyl-1',2,2',3,3',3a',4',6',7',7a'-decahydro-1,5'-spirobi[indene]-1',5-diol
OpenEye OEToolkits 2.0.6 (1~{S},3~{a}~{S},5~{S},7~{a}~{S})-7~{a}-methylspiro[2,3,3~{a},4,6,7-hexahydro-1~{H}-indene-5,1'-2,3-dihydroindene]-1,5'-diol

Formula

C18 H24 O2

Formal charge

0

Molecular weight

272.382 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C1C4(CC2C(C1)(C)C(O)CC2)c3ccc(O)cc3CC4
SMILES CACTVS 3.385 C[C]12CC[C]3(CCc4cc(O)ccc34)C[CH]1CC[CH]2O
SMILES OpenEye OEToolkits 2.0.6 CC12CCC3(CCc4c3ccc(c4)O)CC1CCC2O
Canonical SMILES CACTVS 3.385 C[C@]12CC[C@@]3(CCc4cc(O)ccc34)C[C@@H]1CC[C@@H]2O
Canonical SMILES OpenEye OEToolkits 2.0.6 C[C@]12CC[C@@]3(CCc4c3ccc(c4)O)C[C@@H]1CC[C@@H]2O

IUPAC InChI

InChI=1S/C18H24O2/c1-17-8-9-18(11-13(17)2-5-16(17)20)7-6-12-10-14(19)3-4-15(12)18/h3-4,10,13,16,19-20H,2,5-9,11H2,1H3/t13-,16-,17-,18-/m0/s1

IUPAC InChI key

BGBMCMKSOQATFR-MGHWNKPDSA-N
7G1

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

2016-10-19

Last modified at

2017-01-13

Status

Released

Obsoleted

Not Assigned