Chemical Components in the PDB

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LLP : Summary

Code

LLP

One-letter code

K

Molecule name

(2S)-2-amino-6-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]hexanoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (E)-N~6~-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-L-lysine
OpenEye OEToolkits 1.7.6 2-azanyl-6-[(E)-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]hexanoic acid

Formula

C14 H22 N3 O7 P

Formal charge

0

Molecular weight

375.314 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n1c(C)c(O)c(\C=N\CCCCC(N)C(=O)O)c(c1)COP(=O)(O)O
SMILES CACTVS 3.385 Cc1ncc(CO[P](O)(O)=O)c(C=NCCCC[CH](N)C(O)=O)c1O
SMILES OpenEye OEToolkits 1.7.6 Cc1c(c(c(cn1)COP(=O)(O)O)C=NCCCCC(C(=O)O)N)O
Canonical SMILES CACTVS 3.385 Cc1ncc(CO[P](O)(O)=O)c(C=NCCCC[C@H](N)C(O)=O)c1O
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/CCCCC(C(=O)O)N)O

IUPAC InChI

InChI=1S/C14H22N3O7P/c1-9-13(18)11(10(6-17-9)8-24-25(21,22)23)7-16-5-3-2-4-12(15)14(19)20/h6-7,12,18H,2-5,8,15H2,1H3,(H,19,20)(H2,21,22,23)/b16-7+/t12-/m0/s1

IUPAC InChI key

YQSOQJORMNSDJL-QFULYMJESA-N
LLP

wwPDB Information

Atom count

47 (25 without Hydrogen)

Polymer type

Amino Acid

Type description

L-PEPTIDE LINKING

Type code

ATOMP

Is modified

Yes

Standard parent

LYS

Defined at

1999-07-08

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned