Chemical Components in the PDB

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LTB : Summary

Code

LTB

One-letter code

X

Molecule name

LEUKOTRIENE B4

Systematic names

ProgramVersionName
ACDLabs 12.01 (5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoic acid
OpenEye OEToolkits 1.7.2 (5S,6Z,8E,10E,12R,14Z)-5,12-bis(oxidanyl)icosa-6,8,10,14-tetraenoic acid

Formula

C20 H32 O4

Formal charge

0

Molecular weight

336.466 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)CCCC(O)\C=C/C=C/C=C/C(O)C\C=C/CCCCC
SMILES CACTVS 3.370 CCCCCC=CC[CH](O)C=CC=CC=C[CH](O)CCCC(O)=O
SMILES OpenEye OEToolkits 1.7.2 CCCCCC=CCC(C=CC=CC=CC(CCCC(=O)O)O)O
Canonical SMILES CACTVS 3.370 CCCCC\C=C/C[C@@H](O)\C=C\C=C\C=C/[C@@H](O)CCCC(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.2 CCCCC/C=C\C[C@H](/C=C/C=C/C=C\[C@H](CCCC(=O)O)O)O

IUPAC InChI

InChI=1S/C20H32O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,18-19,21-22H,2-5,12-13,16-17H2,1H3,(H,23,24)/b8-7+,9-6-,14-10+,15-11-/t18-,19-/m1/s1

IUPAC InChI key

VNYSSYRCGWBHLG-AMOLWHMGSA-N
LTB

wwPDB Information

Atom count

56 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-07-19

Last modified at

2014-04-28

Status

Released

Obsoleted

Not Assigned