Chemical Components in the PDB

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20V : Summary

Code

20V

One-letter code

X

Molecule name

3-[(E)-{4-formyl-5-hydroxy-6-methyl-3-[(phosphonooxy)methyl]pyridin-2-yl}diazenyl]-7-nitronaphthalene-1,5-disulfonic acid

Synonyms

PPNDS
Pyridoxal-5'-phosphate-6-(2'-naphthylazo-6'-nitro-4',8'-disulfonic acid)

Systematic names

ProgramVersionName
ACDLabs 12.01 3-[(E)-{4-formyl-5-hydroxy-6-methyl-3-[(phosphonooxy)methyl]pyridin-2-yl}diazenyl]-7-nitronaphthalene-1,5-disulfonic acid
OpenEye OEToolkits 1.7.6 3-[(E)-[4-methanoyl-6-methyl-5-oxidanyl-3-(phosphonooxymethyl)pyridin-2-yl]diazenyl]-7-nitro-naphthalene-1,5-disulfonic acid

Formula

C18 H15 N4 O14 P S2

Formal charge

0

Molecular weight

606.434 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(O)c3c2cc(/N=N/c1nc(c(O)c(c1COP(=O)(O)O)C=O)C)cc(c2cc([N+]([O-])=O)c3)S(=O)(=O)O
SMILES CACTVS 3.385 Cc1nc(N=Nc2cc3c(cc(cc3[S](O)(=O)=O)[N+]([O-])=O)c(c2)[S](O)(=O)=O)c(CO[P](O)(O)=O)c(C=O)c1O
SMILES OpenEye OEToolkits 1.7.6 Cc1c(c(c(c(n1)N=Nc2cc3c(cc(cc3S(=O)(=O)O)[N+](=O)[O-])c(c2)S(=O)(=O)O)COP(=O)(O)O)C=O)O
Canonical SMILES CACTVS 3.385 Cc1nc(N=Nc2cc3c(cc(cc3[S](O)(=O)=O)[N+]([O-])=O)c(c2)[S](O)(=O)=O)c(CO[P](O)(O)=O)c(C=O)c1O
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1c(c(c(c(n1)/N=N/c2cc3c(cc(cc3S(=O)(=O)O)[N+](=O)[O-])c(c2)S(=O)(=O)O)COP(=O)(O)O)C=O)O

IUPAC InChI

InChI=1S/C18H15N4O14PS2/c1-8-17(24)13(6-23)14(7-36-37(27,28)29)18(19-8)21-20-9-2-11-12(15(3-9)38(30,31)32)4-10(22(25)26)5-16(11)39(33,34)35/h2-6,24H,7H2,1H3,(H2,27,28,29)(H,30,31,32)(H,33,34,35)/b21-20+

IUPAC InChI key

CMVLDSZYDWJTCG-QZQOTICOSA-N
20V

wwPDB Information

Atom count

54 (39 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-08-13

Last modified at

2014-02-07

Status

Released

Obsoleted

Not Assigned