Chemical Components in the PDB

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IL2 : Summary

Code

IL2

One-letter code

X

Molecule name

(5E)-5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(1E,3S,4R)-3-hydroxy-4-methyloct-1-en-6-yn-1-yl]hexahydropentalen-2(1H)-ylidene]pentanoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (5E)-5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(1E,3S,4R)-3-hydroxy-4-methyloct-1-en-6-yn-1-yl]hexahydropentalen-2(1H)-ylidene]pentanoic acid
OpenEye OEToolkits 1.7.2 (5E)-5-[(3aS,4R,5R,6aS)-4-[(E,3S,4R)-4-methyl-3-oxidanyl-oct-1-en-6-ynyl]-5-oxidanyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid

Formula

C22 H32 O4

Formal charge

0

Molecular weight

360.487 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)CCC\C=C1/CC2CC(O)C(/C=C/C(O)C(C)CC#CC)C2C1
SMILES CACTVS 3.370 CC#CC[CH](C)[CH](O)C=C[CH]1[CH](O)C[CH]2CC(C[CH]12)=CCCCC(O)=O
SMILES OpenEye OEToolkits 1.7.2 CC#CCC(C)C(C=CC1C(CC2C1CC(=CCCCC(=O)O)C2)O)O
Canonical SMILES CACTVS 3.370 CC#CC[C@@H](C)[C@H](O)/C=C/[C@H]1[C@H](O)C[C@@H]2CC(/C[C@H]12)=C\CCCC(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.2 CC#CC[C@@H](C)[C@@H](/C=C/[C@H]1[C@@H](C[C@H]2[C@@H]1C/C(=C/CCCC(=O)O)/C2)O)O

IUPAC InChI

InChI=1S/C22H32O4/c1-3-4-7-15(2)20(23)11-10-18-19-13-16(8-5-6-9-22(25)26)12-17(19)14-21(18)24/h8,10-11,15,17-21,23-24H,5-7,9,12-14H2,1-2H3,(H,25,26)/b11-10+,16-8+/t15-,17+,18-,19+,20-,21-/m1/s1

IUPAC InChI key

HIFJCPQKFCZDDL-GBSCXWAGSA-N
IL2

wwPDB Information

Atom count

58 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-07-08

Last modified at

2011-07-15

Status

Released

Obsoleted

Not Assigned