Chemical Components in the PDB

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LYR : Summary

Code

LYR

One-letter code

K

Molecule name

N~6~-[(2Z,4E,6E,8E)-3,7-DIMETHYL-9-(2,6,6-TRIMETHYLCYCLOHEX-1-EN-1-YL)NONA-2,4,6,8-TETRAENYL]LYSINE

Systematic names

ProgramVersionName
ACDLabs 10.04 N~6~-[(2E,4Z,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]-L-lysine
OpenEye OEToolkits 1.5.0 (2S)-2-amino-6-[[(2E,4Z,6E)-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)nona-2,4,6,8-tetraenyl]amino]hexanoic acid

Formula

C26 H42 N2 O2

Formal charge

0

Molecular weight

414.624 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(N)CCCCNC/C=C(/C=C\C=C(\C=C\C1=C(CCCC1(C)C)C)C)C
SMILES CACTVS 3.341 CC1=C(C=CC(C)=CC=CC(C)=CCNCCCC[CH](N)C(O)=O)C(C)(C)CCC1
SMILES OpenEye OEToolkits 1.5.0 CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CCNCCCCC(C(=O)O)N)C)C
Canonical SMILES CACTVS 3.341 CC1=C(\C=C\C(C)=C\C=C/C(C)=C/CNCCCC[C@H](N)C(O)=O)C(C)(C)CCC1
Canonical SMILES OpenEye OEToolkits 1.5.0 CC1=C(C(CCC1)(C)C)C=C/C(=C/C=C\C(=C\CNCCCC[C@@H](C(=O)O)N)\C)/C

IUPAC InChI

InChI=1S/C26H42N2O2/c1-20(14-15-23-22(3)12-9-17-26(23,4)5)10-8-11-21(2)16-19-28-18-7-6-13-24(27)25(29)30/h8,10-11,14-16,24,28H,6-7,9,12-13,17-19,27H2,1-5H3,(H,29,30)/b11-8-,15-14+,20-10+,21-16+/t24-/m0/s1

IUPAC InChI key

FSIGCSBKSBDRLV-GGOCYBHBSA-N
LYR

wwPDB Information

Atom count

72 (30 without Hydrogen)

Polymer type

Amino Acid

Type description

L-PEPTIDE LINKING

Type code

ATOMP

Is modified

Yes

Standard parent

LYS

Defined at

2005-03-17

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned