Chemical Components in the PDB

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LTD : Summary

Code

LTD

One-letter code

X

Molecule name

(5~{S},6~{R},7~{E},9~{E},11~{Z},14~{Z})-6-[(2~{R})-2-azanyl-3-(2-hydroxy-2-oxoethylamino)-3-oxidanylidene-propyl]sulfanyl-5-oxidanyl-icosa-7,9,11,14-tetraenoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.4 (5~{S},6~{R},7~{E},9~{E},11~{Z},14~{Z})-6-[(2~{R})-2-azanyl-3-(2-hydroxy-2-oxoethylamino)-3-oxidanylidene-propyl]sulfanyl-5-oxidanyl-icosa-7,9,11,14-tetraenoic acid

Formula

C25 H40 N2 O6 S

Formal charge

0

Molecular weight

496.66 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCCCCC=CCC=CC=CC=C[CH](SC[CH](N)C(=O)NCC(O)=O)[CH](O)CCCC(O)=O
SMILES OpenEye OEToolkits 2.0.4 CCCCCC=CCC=CC=CC=CC(C(CCCC(=O)O)O)SCC(C(=O)NCC(=O)O)N
Canonical SMILES CACTVS 3.385 CCCCC\C=C/C\C=C/C=C/C=C/[C@@H](SC[C@H](N)C(=O)NCC(O)=O)[C@@H](O)CCCC(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.4 CCCCC/C=C\C/C=C\C=C\C=C\[C@H]([C@H](CCCC(=O)O)O)SC[C@@H](C(=O)NCC(=O)O)N

IUPAC InChI

InChI=1S/C25H40N2O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-22(21(28)15-14-17-23(29)30)34-19-20(26)25(33)27-18-24(31)32/h6-7,9-13,16,20-22,28H,2-5,8,14-15,17-19,26H2,1H3,(H,27,33)(H,29,30)(H,31,32)/b7-6-,10-9-,12-11+,16-13+/t20-,21-,22+/m0/s1

IUPAC InChI key

YEESKJGWJFYOOK-IJHYULJSSA-N
LTD

wwPDB Information

Atom count

74 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-01-04

Last modified at

2016-05-06

Status

Released

Obsoleted

Not Assigned