Chemical Components in the PDB

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90L : Summary

Code

90L

One-letter code

X

Molecule name

(1R,2R,3R)-5-[(E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methyl-6-oxidanyl-heptan-2-yl]-1,2,3,3a,6,7-hexahydroinden-4-yl]e thenyl]-2-(3-oxidanylpropyl)cyclohex-4-ene-1,3-diol

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (1~{R},2~{R},3~{R})-5-[(~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-7~{a}-methyl-1-[(2~{R})-6-methyl-6-oxidanyl-heptan-2-yl]-1,2,3,3~{a},6,7-hexahydroinden-4-yl]ethenyl]-2-(3-oxidanylpropyl)cyclohex-4-ene-1,3-diol

Formula

C29 H48 O4

Formal charge

0

Molecular weight

460.689 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C[CH](CCCC(C)(C)O)[CH]1CC[CH]2C(=CCC[C]12C)C=CC3=C[CH](O)[CH](CCCO)[CH](O)C3
SMILES OpenEye OEToolkits 2.0.6 CC(CCCC(C)(C)O)C1CCC2C1(CCC=C2C=CC3=CC(C(C(C3)O)CCCO)O)C
Canonical SMILES CACTVS 3.385 C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]2C(=CCC[C@]12C)\C=C\C3=C[C@@H](O)[C@H](CCCO)[C@H](O)C3
Canonical SMILES OpenEye OEToolkits 2.0.6 C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@]1(CCC=C2/C=C/C3=C[C@H]([C@@H]([C@@H](C3)O)CCCO)O)C

IUPAC InChI

InChI=1S/C29H48O4/c1-20(8-5-15-28(2,3)33)24-13-14-25-22(9-6-16-29(24,25)4)12-11-21-18-26(31)23(10-7-17-30)27(32)19-21/h9,11-12,18,20,23-27,30-33H,5-8,10,13-17,19H2,1-4H3/b12-11+/t20-,23+,24-,25-,26-,27-,29-/m1/s1

IUPAC InChI key

FSKKMLBYNCANGG-LIDHDOQTSA-N
90L

wwPDB Information

Atom count

81 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-11-22

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned