Chemical Components in the PDB

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5SF : Summary

Code

5SF

One-letter code

X

Molecule name

~{N}'-(3,5-dimethoxyphenyl)-~{N}'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-~{N}-propan-2-yl-ethane-1,2-diamine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.4 ~{N}'-(3,5-dimethoxyphenyl)-~{N}'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-~{N}-propan-2-yl-ethane-1,2-diamine

Formula

C25 H30 N6 O2

Formal charge

0

Molecular weight

446.545 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1cc(OC)cc(c1)N(CCNC(C)C)c2ccc3ncc(nc3c2)c4cnn(C)c4
SMILES OpenEye OEToolkits 2.0.4 CC(C)NCCN(c1ccc2c(c1)nc(cn2)c3cnn(c3)C)c4cc(cc(c4)OC)OC
Canonical SMILES CACTVS 3.385 COc1cc(OC)cc(c1)N(CCNC(C)C)c2ccc3ncc(nc3c2)c4cnn(C)c4
Canonical SMILES OpenEye OEToolkits 2.0.4 CC(C)NCCN(c1ccc2c(c1)nc(cn2)c3cnn(c3)C)c4cc(cc(c4)OC)OC

IUPAC InChI

InChI=1S/C25H30N6O2/c1-17(2)26-8-9-31(20-10-21(32-4)13-22(11-20)33-5)19-6-7-23-24(12-19)29-25(15-27-23)18-14-28-30(3)16-18/h6-7,10-17,26H,8-9H2,1-5H3

IUPAC InChI key

OLAHOMJCDNXHFI-UHFFFAOYSA-N
5SF

wwPDB Information

Atom count

63 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-11-20

Last modified at

2016-03-25

Status

Released

Obsoleted

Not Assigned