Chemical Components in the PDB

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2LM : Summary

Code

2LM

One-letter code

X

Molecule name

(2E)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)imino]-4-(methylsulfanyl)butanoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (2E)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)imino]-4-(methylsulfanyl)butanoic acid
OpenEye OEToolkits 1.7.0 (2E)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylimino]-4-methylsulfanyl-butanoic acid

Formula

C13 H19 N2 O7 P S

Formal charge

0

Molecular weight

378.338 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)/C(=N/Cc1c(cnc(c1O)C)COP(=O)(O)O)CCSC
SMILES CACTVS 3.370 CSCCC(=NCc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O
SMILES OpenEye OEToolkits 1.7.0 Cc1c(c(c(cn1)COP(=O)(O)O)CN=C(CCSC)C(=O)O)O
Canonical SMILES CACTVS 3.370 CSCCC(=NCc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.0 Cc1c(c(c(cn1)COP(=O)(O)O)C/N=C(\CCSC)/C(=O)O)O

IUPAC InChI

InChI=1S/C13H19N2O7PS/c1-8-12(16)10(6-15-11(13(17)18)3-4-24-2)9(5-14-8)7-22-23(19,20)21/h5,16H,3-4,6-7H2,1-2H3,(H,17,18)(H2,19,20,21)/b15-11+

IUPAC InChI key

RNHGWTJOZCEIDD-RVDMUPIBSA-N
2LM

wwPDB Information

Atom count

43 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-03-03

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned