Chemical Components in the PDB

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PM9 : Summary

Code

PM9

One-letter code

X

Molecule name

(2E)-2-{[(Z)-{3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4(1H)-YLIDENE}METHYL]IMINO}-4-(METHYLSULFANYL)BUTANOIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 (2E)-2-{[(Z)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4(1H)-ylidene}methyl]imino}-4-(methylsulfanyl)butanoic acid
OpenEye OEToolkits 1.5.0 (2E)-2-[(Z)-[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-1H-pyridin-4-ylidene]methyl]imino-4-methylsulfanyl-butanoic acid

Formula

C13 H19 N2 O7 P S

Formal charge

0

Molecular weight

378.338 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)/C(=N/C=C1\C(O)=C(NC=C1COP(=O)(O)O)C)CCSC
SMILES CACTVS 3.341 CSCCC(=NC=C1C(=C(C)NC=C1CO[P](O)(O)=O)O)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 CC1=C(C(=CN=C(CCSC)C(=O)O)C(=CN1)COP(=O)(O)O)O
Canonical SMILES CACTVS 3.341 CSCCC(=N\C=C1/C(=C(C)NC=C1CO[P](O)(O)=O)O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CC1=C(/C(=C\N=C(/CCSC)\C(=O)O)/C(=CN1)COP(=O)(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/h5-6,14,16H,3-4,7H2,1-2H3,(H,17,18)(H2,19,20,21)/b10-6-,15-11+

IUPAC InChI key

UNHRYMFMFMQCNK-JNVWRRHBSA-N
PM9

wwPDB Information

Atom count

43 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

Is modified

No

Standard parent

Not Assigned

Defined at

2008-01-14

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned