Chemical Components in the PDB

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N4A : Summary

Code

N4A

One-letter code

X

Molecule name

4,4'-[{3-[(naphthalen-2-ylsulfonyl)amino]pyridine-2,6-diyl}bis(oxy)]dibenzenecarboximidamide

Systematic names

ProgramVersionName
ACDLabs 12.01 4,4'-[{3-[(naphthalen-2-ylsulfonyl)amino]pyridine-2,6-diyl}bis(oxy)]dibenzenecarboximidamide
OpenEye OEToolkits 1.7.6 4-[6-(4-carbamimidoylphenoxy)-5-(naphthalen-2-ylsulfonylamino)pyridin-2-yl]oxybenzenecarboximidamide

Formula

C29 H24 N6 O4 S

Formal charge

0

Molecular weight

552.604 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(c2cc1ccccc1cc2)Nc5ccc(Oc3ccc(C(=[N@H])N)cc3)nc5Oc4ccc(C(=[N@H])N)cc4
SMILES CACTVS 3.385 NC(=N)c1ccc(Oc2ccc(N[S](=O)(=O)c3ccc4ccccc4c3)c(Oc5ccc(cc5)C(N)=N)n2)cc1
SMILES OpenEye OEToolkits 1.7.6 c1ccc2cc(ccc2c1)S(=O)(=O)Nc3ccc(nc3Oc4ccc(cc4)C(=N)N)Oc5ccc(cc5)C(=N)N
Canonical SMILES CACTVS 3.385 NC(=N)c1ccc(Oc2ccc(N[S](=O)(=O)c3ccc4ccccc4c3)c(Oc5ccc(cc5)C(N)=N)n2)cc1
Canonical SMILES OpenEye OEToolkits 1.7.6 [H]/N=C(\c1ccc(cc1)Oc2ccc(c(n2)Oc3ccc(cc3)/C(=N\[H])/N)NS(=O)(=O)c4ccc5ccccc5c4)/N

IUPAC InChI

InChI=1S/C29H24N6O4S/c30-27(31)19-5-10-22(11-6-19)38-26-16-15-25(29(34-26)39-23-12-7-20(8-13-23)28(32)33)35-40(36,37)24-14-9-18-3-1-2-4-21(18)17-24/h1-17,35H,(H3,30,31)(H3,32,33)

IUPAC InChI key

YVYNZHGMLLXWDD-UHFFFAOYSA-N
N4A

wwPDB Information

Atom count

64 (40 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-09-09

Last modified at

2014-03-14

Status

Released

Obsoleted

Not Assigned