Chemical Components in the PDB

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4FQ : Summary

Code

4FQ

One-letter code

X

Molecule name

4-amino-5-hydroxy-6-[(E)-(3-{[3-(2-methylpropanoyl)pyrazolo[1,5-a]pyridin-2-yl]methyl}phenyl)diazenyl]naphthalene-1,3-disulfonic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 4-amino-5-hydroxy-6-[(E)-(3-{[3-(2-methylpropanoyl)pyrazolo[1,5-a]pyridin-2-yl]methyl}phenyl)diazenyl]naphthalene-1,3-disulfonic acid
OpenEye OEToolkits 1.9.2 4-azanyl-6-[(E)-[3-[[3-(2-methylpropanoyl)pyrazolo[1,5-a]pyridin-2-yl]methyl]phenyl]diazenyl]-5-oxidanyl-naphthalene-1,3-disulfonic acid

Formula

C28 H25 N5 O8 S2

Formal charge

0

Molecular weight

623.657 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CC(C)C(c2c1n(cccc1)nc2Cc3cccc(c3)\N=N\c5ccc4c(S(O)(=O)=O)cc(c(c4c5O)N)S(O)(=O)=O)=O
SMILES CACTVS 3.385 CC(C)C(=O)c1c(Cc2cccc(c2)N=Nc3ccc4c(cc(c(N)c4c3O)[S](O)(=O)=O)[S](O)(=O)=O)nn5ccccc15
SMILES OpenEye OEToolkits 1.9.2 CC(C)C(=O)c1c2ccccn2nc1Cc3cccc(c3)N=Nc4ccc5c(cc(c(c5c4O)N)S(=O)(=O)O)S(=O)(=O)O
Canonical SMILES CACTVS 3.385 CC(C)C(=O)c1c(Cc2cccc(c2)N=Nc3ccc4c(cc(c(N)c4c3O)[S](O)(=O)=O)[S](O)(=O)=O)nn5ccccc15
Canonical SMILES OpenEye OEToolkits 1.9.2 CC(C)C(=O)c1c2ccccn2nc1Cc3cccc(c3)/N=N/c4ccc5c(cc(c(c5c4O)N)S(=O)(=O)O)S(=O)(=O)O

IUPAC InChI

InChI=1S/C28H25N5O8S2/c1-15(2)27(34)25-20(32-33-11-4-3-8-21(25)33)13-16-6-5-7-17(12-16)30-31-19-10-9-18-22(42(36,37)38)14-23(43(39,40)41)26(29)24(18)28(19)35/h3-12,14-15,35H,13,29H2,1-2H3,(H,36,37,38)(H,39,40,41)/b31-30+

IUPAC InChI key

DDUSPQQMFMSMNK-NVQSTNCTSA-N
4FQ

wwPDB Information

Atom count

68 (43 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-03-17

Last modified at

2019-11-22

Status

Released

Obsoleted

Not Assigned