Chemical Components in the PDB

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8BO : Summary

Code

8BO

One-letter code

X

Molecule name

(1~{R},3~{R})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-1-[(2~{R},6~{S})-6-(4-hydroxyphenyl)-6-methoxy-hexan-2-yl]-7~{a}-methyl-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-2-methylidene-cyclohexane-1,3-diol

Synonyms

25RS-(hydroxyphenyl)-25-methoxy-2-methylidene-19,26,27-trinor-1-hydroxyvitamin D3

Systematic names

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

Formula

C32 H46 O4

Formal charge

0

Molecular weight

494.705 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CO[CH](CCC[CH](C)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C(=C)[CH](O)C3)c4ccc(O)cc4
SMILES OpenEye OEToolkits 2.0.6 CC(CCCC(c1ccc(cc1)O)OC)C2CCC3C2(CCCC3=CC=C4CC(C(=C)C(C4)O)O)C
Canonical SMILES CACTVS 3.385 CO[C@@H](CCC[C@@H](C)[C@H]1CC[C@H]2C(/CCC[C@]12C)=C/C=C3/C[C@@H](O)C(=C)[C@H](O)C3)c4ccc(O)cc4
Canonical SMILES OpenEye OEToolkits 2.0.6 C[C@H](CCC[C@@H](c1ccc(cc1)O)OC)[C@H]2CC[C@@H]\3[C@@]2(CCC/C3=C\C=C4C[C@H](C(=C)[C@@H](C4)O)O)C

IUPAC InChI

InChI=1S/C32H46O4/c1-21(7-5-9-31(36-4)25-12-14-26(33)15-13-25)27-16-17-28-24(8-6-18-32(27,28)3)11-10-23-19-29(34)22(2)30(35)20-23/h10-15,21,27-31,33-35H,2,5-9,16-20H2,1,3-4H3/b24-11+/t21-,27-,28+,29-,30-,31+,32-/m1/s1

IUPAC InChI key

LNLTYAYGVNOEBQ-CLQLOTFESA-N
8BO

wwPDB Information

Atom count

82 (36 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-06-07

Last modified at

2018-07-06

Status

Released

Obsoleted

Not Assigned