Chemical Components in the PDB

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8C0 : Summary

Code

8C0

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},3~{S})-3-[(3~{S})-3-(4-hydroxyphenyl)-3-methoxy-propyl]heptan-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

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},3~{S})-3-[(3~{S})-3-(4-hydroxyphenyl)-3-methoxy-propyl]heptan-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

C36 H54 O4

Formal charge

0

Molecular weight

550.812 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCCC[CH](CC[CH](OC)c1ccc(O)cc1)[CH](C)[CH]2CC[CH]3C(CCC[C]23C)=CC=C4C[CH](O)C(=C)[CH](O)C4
SMILES OpenEye OEToolkits 2.0.6 CCCCC(CCC(c1ccc(cc1)O)OC)C(C)C2CCC3C2(CCCC3=CC=C4CC(C(=C)C(C4)O)O)C
Canonical SMILES CACTVS 3.385 CCCC[C@@H](CC[C@H](OC)c1ccc(O)cc1)[C@@H](C)[C@H]2CC[C@H]3C(/CCC[C@]23C)=C/C=C/4C[C@@H](O)C(=C)[C@H](O)C/4
Canonical SMILES OpenEye OEToolkits 2.0.6 CCCC[C@@H](CC[C@@H](c1ccc(cc1)O)OC)[C@@H](C)[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/C36H54O4/c1-6-7-9-27(15-20-35(40-5)29-13-16-30(37)17-14-29)24(2)31-18-19-32-28(10-8-21-36(31,32)4)12-11-26-22-33(38)25(3)34(39)23-26/h11-14,16-17,24,27,31-35,37-39H,3,6-10,15,18-23H2,1-2,4-5H3/b28-12+/t24-,27+,31-,32+,33-,34-,35+,36-/m1/s1

IUPAC InChI key

AJZMBYIVQYCFHK-WPVJRCGCSA-N
8C0

wwPDB Information

Atom count

94 (40 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

2021-03-13

Status

Released

Obsoleted

Not Assigned