Chemical Components in the PDB

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9N9 : Summary

Code

9N9

One-letter code

X

Molecule name

(E,2S)-2-[(1R,3aS,4E,7aR)-7a-methyl-4-[2-[(3R,5R)-4-methylidene-3,5-bis(oxidanyl)cyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]oct-6-en-4-yn-3-one

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S,6E)-2-[(1R,3R,7E,17beta)-1,3-dihydroxy-2-methylidene-9,10-secoestra-5,7-dien-17-yl]oct-6-en-4-yn-3-one
OpenEye OEToolkits 2.0.6 (~{E},2~{S})-2-[(1~{R},3~{a}~{S},4~{E},7~{a}~{R})-7~{a}-methyl-4-[2-[(3~{R},5~{R})-4-methylidene-3,5-bis(oxidanyl)cyclohexylidene]ethylidene]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-1-yl]oct-6-en-4-yn-3-one

Formula

C27 H36 O3

Formal charge

0

Molecular weight

408.573 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C2(\C1CCC(C(C(=O)C#C[C@H]=CC)C)C1(CCC2)C)=C/C=C3\CC(/C(C(C3)O)=C)O
SMILES CACTVS 3.385 CC=CC#CC(=O)[CH](C)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C(=C)[CH](O)C3
SMILES OpenEye OEToolkits 2.0.6 CC=CC#CC(=O)C(C)C1CCC2C1(CCCC2=CC=C3CC(C(=C)C(C3)O)O)C
Canonical SMILES CACTVS 3.385 C\C=C\C#CC(=O)[C@@H](C)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C3/C[C@@H](O)C(=C)[C@H](O)C3
Canonical SMILES OpenEye OEToolkits 2.0.6 C/C=C/C#CC(=O)[C@@H](C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C3C[C@H](C(=C)[C@@H](C3)O)O)C

IUPAC InChI

InChI=1S/C27H36O3/c1-5-6-7-10-24(28)18(2)22-13-14-23-21(9-8-15-27(22,23)4)12-11-20-16-25(29)19(3)26(30)17-20/h5-6,11-12,18,22-23,25-26,29-30H,3,8-9,13-17H2,1-2,4H3/b6-5+,21-12+/t18-,22+,23-,25+,26+,27+/m0/s1

IUPAC InChI key

LQJPGHNFADIMOG-QHQWRQFTSA-N
9N9

wwPDB Information

Atom count

66 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-06-05

Last modified at

2018-07-13

Status

Released

Obsoleted

Not Assigned