Chemical Components in the PDB

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9U0 : Summary

Code

9U0

One-letter code

K

Molecule name

N6-({[(1S,2E)-cyclooct-2-en-1-yl]oxy}carbonyl)-L-lysine

Systematic names

ProgramVersionName
ACDLabs 12.01 N~6~-({[(1S,2E)-cyclooct-2-en-1-yl]oxy}carbonyl)-L-lysine
OpenEye OEToolkits 2.0.6 (2~{S})-2-azanyl-6-(cyclooct-2-en-1-yloxycarbonylamino)hexanoic acid

Formula

C15 H26 N2 O4

Formal charge

0

Molecular weight

298.378 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C=1C(CCCCCC=1)OC(NCCCCC(C(O)=O)N)=O
SMILES CACTVS 3.385 N[CH](CCCCNC(=O)O[CH]1CCCCCC=C1)C(O)=O
SMILES OpenEye OEToolkits 2.0.6 C1CCC=CC(CC1)OC(=O)NCCCCC(C(=O)O)N
Canonical SMILES CACTVS 3.385 N[C@@H](CCCCNC(=O)O[C@H]/1CCCCC\C=C/1)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 C1CCC=CC(CC1)OC(=O)NCCCC[C@@H](C(=O)O)N

IUPAC InChI

InChI=1S/C15H26N2O4/c16-13(14(18)19)10-6-7-11-17-15(20)21-12-8-4-2-1-3-5-9-12/h4,8,12-13H,1-3,5-7,9-11,16H2,(H,17,20)(H,18,19)/t12-,13+/m1/s1

IUPAC InChI key

RIPRFLAPFPCYBY-OLZOCXBDSA-N
9U0

wwPDB Information

Atom count

47 (21 without Hydrogen)

Polymer type

Amino Acid

Type description

peptide linking

Type code

ATOMP

Is modified

Yes

Standard parent

LYS

Defined at

2018-07-31

Last modified at

2019-04-12

Status

Released

Obsoleted

Not Assigned