Chemical Components in the PDB

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8J3 : Summary

Code

8J3

One-letter code

X

Molecule name

(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,6R)-6-(1-adamantyl)-6-oxidanyl-hex-4-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-1-[(2~{R},6~{R})-6-(1-adamantyl)-6-oxidanyl-hex-4-yn-2-yl]-7~{a}-methyl-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol

Formula

C35 H50 O3

Formal charge

0

Molecular weight

518.77 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C[CH](CC#C[CH](O)C12CC3CC(CC(C3)C1)C2)[CH]4CC[CH]5C(CCC[C]45C)=CC=C6C[CH](O)C[CH](O)C6=C
SMILES OpenEye OEToolkits 2.0.6 CC(CC#CC(C12CC3CC(C1)CC(C3)C2)O)C4CCC5C4(CCCC5=CC=C6CC(CC(C6=C)O)O)C
Canonical SMILES CACTVS 3.385 C[C@H](CC#C[C@H](O)C12CC3CC(CC(C3)C1)C2)[C@H]4CC[C@H]5C(\CCC[C@]45C)=C\C=C/6C[C@@H](O)C[C@H](O)C/6=C
Canonical SMILES OpenEye OEToolkits 2.0.6 C[C@H](CC#C[C@@H](C12CC3CC(C1)CC(C3)C2)O)[C@H]4CC[C@@H]\5[C@@]4(CCC/C5=C\C=C/6\C[C@H](C[C@@H](C6=C)O)O)C

IUPAC InChI

InChI=1S/C35H50O3/c1-22(6-4-8-33(38)35-19-24-14-25(20-35)16-26(15-24)21-35)30-11-12-31-27(7-5-13-34(30,31)3)9-10-28-17-29(36)18-32(37)23(28)2/h9-10,22,24-26,29-33,36-38H,2,5-7,11-21H2,1,3H3/b27-9+,28-10-/t22-,24-,25+,26-,29-,30-,31+,32+,33+,34-,35-/m1/s1

IUPAC InChI key

RKVGVUCXMUXZTG-JQIDRQNQSA-N
8J3

wwPDB Information

Atom count

88 (38 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-07-13

Last modified at

2018-07-20

Status

Released

Obsoleted

Not Assigned