Chemical Components in the PDB

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9KP : Summary

Code

9KP

One-letter code

K

Molecule name

(E)-N~6~-[(2E)-1-carboxy-3-(2-carboxyphenyl)prop-2-en-1-ylidene]-L-lysine

Systematic names

ProgramVersionName
ACDLabs 12.01 (E)-N~6~-[(2E)-1-carboxy-3-(2-carboxyphenyl)prop-2-en-1-ylidene]-L-lysine
OpenEye OEToolkits 2.0.6 2-[(~{E},3~{E})-3-[(5~{S})-5-azanyl-6-oxidanyl-6-oxidanylidene-hexyl]imino-4-oxidanyl-4-oxidanylidene-but-1-enyl]benzoic acid

Formula

C17 H20 N2 O6

Formal charge

0

Molecular weight

348.351 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(/C(=O)O)(=N\CCCCC(N)C(=O)O)\C=C\c1c(C(O)=O)cccc1
SMILES CACTVS 3.385 N[CH](CCCCN=C(C=Cc1ccccc1C(O)=O)C(O)=O)C(O)=O
SMILES OpenEye OEToolkits 2.0.6 c1ccc(c(c1)C=CC(=NCCCCC(C(=O)O)N)C(=O)O)C(=O)O
Canonical SMILES CACTVS 3.385 N[C@@H](CCCCN=C(\C=C\c1ccccc1C(O)=O)C(O)=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc(c(c1)/C=C/C(=N\CCCC[C@@H](C(=O)O)N)/C(=O)O)C(=O)O

IUPAC InChI

InChI=1S/C17H20N2O6/c18-13(16(22)23)7-3-4-10-19-14(17(24)25)9-8-11-5-1-2-6-12(11)15(20)21/h1-2,5-6,8-9,13H,3-4,7,10,18H2,(H,20,21)(H,22,23)(H,24,25)/b9-8+,19-14+/t13-/m0/s1

IUPAC InChI key

SPDZYZMDISKQIF-OQQJUMBRSA-N
9KP

wwPDB Information

Atom count

45 (25 without Hydrogen)

Polymer type

Amino Acid

Type description

L-peptide linking

Type code

ATOMP

Is modified

Yes

Standard parent

LYS

Defined at

2017-05-18

Last modified at

2019-04-05

Status

Released

Obsoleted

Not Assigned