Chemical Components in the PDB

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5LO : Summary

Code

5LO

One-letter code

X

Molecule name

4-[(11S,15R)-4,4,7,7-Tetramethyl-16-oxatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),2,8-trien-11-yl]benzoic acid

Systematic names

Not Assigned

Formula

C26 H30 O3

Formal charge

0

Molecular weight

390.515 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC1(C)CCC(C)(C)c2cc3c(O[CH]4CCC[C]34c5ccc(cc5)C(O)=O)cc12
SMILES OpenEye OEToolkits 2.0.4 CC1(CCC(c2c1cc3c(c2)OC4C3(CCC4)c5ccc(cc5)C(=O)O)(C)C)C
Canonical SMILES CACTVS 3.385 CC1(C)CCC(C)(C)c2cc3c(O[C@@H]4CCC[C@]34c5ccc(cc5)C(O)=O)cc12
Canonical SMILES OpenEye OEToolkits 2.0.4 CC1(CCC(c2c1cc3c(c2)O[C@H]4[C@@]3(CCC4)c5ccc(cc5)C(=O)O)(C)C)C

IUPAC InChI

InChI=1S/C26H30O3/c1-24(2)12-13-25(3,4)19-15-21-20(14-18(19)24)26(11-5-6-22(26)29-21)17-9-7-16(8-10-17)23(27)28/h7-10,14-15,22H,5-6,11-13H2,1-4H3,(H,27,28)/t22-,26+/m1/s1

IUPAC InChI key

PLLRIXHLFVZTMU-GJZUVCINSA-N
5LO

wwPDB Information

Atom count

59 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-10-20

Last modified at

2016-03-04

Status

Released

Obsoleted

Not Assigned