Chemical Components in the PDB

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IG5 : Summary

Code

IG5

One-letter code

X

Molecule name

(1~{R},3~{R})-5-[(2~{E})-2-[(4~{a}~{R},5~{S},9~{a}~{S})-4~{a}-methyl-5-[(2~{R})-6-methyl-6-oxidanyl-heptan-2-yl]-3,4,5,6,7,8,9,9~{a}-octahydro-2~{H}-benzo[7]annulen-1-ylidene]ethylidene]-2-(3-oxidanylpropylidene)cyclohexane-1,3-diol

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (1~{R},3~{R})-5-[(2~{E})-2-[(4~{a}~{R},5~{S},9~{a}~{S})-4~{a}-methyl-5-[(2~{R})-6-methyl-6-oxidanyl-heptan-2-yl]-3,4,5,6,7,8,9,9~{a}-octahydro-2~{H}-benzo[7]annulen-1-ylidene]ethylidene]-2-(3-oxidanylpropylidene)cyclohexane-1,3-diol

Formula

C31 H52 O4

Formal charge

0

Molecular weight

488.742 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C[CH](CCCC(C)(C)O)[CH]1CCCC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C(=CCCO)[CH](O)C3
SMILES OpenEye OEToolkits 2.0.7 CC(CCCC(C)(C)O)C1CCCCC2C1(CCCC2=CC=C3CC(C(=CCCO)C(C3)O)O)C
Canonical SMILES CACTVS 3.385 C[C@H](CCCC(C)(C)O)[C@@H]1CCCC[C@H]2C(/CCC[C@]12C)=C/C=C3/C[C@@H](O)\C(=C/CCO)[C@H](O)C3
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@H](CCCC(C)(C)O)[C@@H]1CCCC[C@@H]\2[C@@]1(CCC/C2=C\C=C3C[C@H](C(=CCCO)[C@@H](C3)O)O)C

IUPAC InChI

InChI=1S/C31H52O4/c1-22(10-7-17-30(2,3)35)26-13-5-6-14-27-24(11-8-18-31(26,27)4)16-15-23-20-28(33)25(12-9-19-32)29(34)21-23/h12,15-16,22,26-29,32-35H,5-11,13-14,17-21H2,1-4H3/b23-15-,24-16+,25-12+/t22-,26+,27+,28-,29-,31-/m1/s1

IUPAC InChI key

UMSSGYONEBAMGL-DNSSBSRKSA-N
IG5

wwPDB Information

Atom count

87 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-08-01

Last modified at

2024-04-19

Status

Released

Obsoleted

Not Assigned