Chemical Components in the PDB

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8OT : Summary

Code

8OT

One-letter code

X

Molecule name

2-phenyl-~{N}4-(2-thiophen-2-ylethyl)quinazoline-4,7-diamine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 2-phenyl-~{N}4-(2-thiophen-2-ylethyl)quinazoline-4,7-diamine

Formula

C20 H18 N4 S

Formal charge

0

Molecular weight

346.449 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Nc1ccc2c(NCCc3sccc3)nc(nc2c1)c4ccccc4
SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)c2nc3cc(ccc3c(n2)NCCc4cccs4)N
Canonical SMILES CACTVS 3.385 Nc1ccc2c(NCCc3sccc3)nc(nc2c1)c4ccccc4
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)c2nc3cc(ccc3c(n2)NCCc4cccs4)N

IUPAC InChI

InChI=1S/C20H18N4S/c21-15-8-9-17-18(13-15)23-19(14-5-2-1-3-6-14)24-20(17)22-11-10-16-7-4-12-25-16/h1-9,12-13H,10-11,21H2,(H,22,23,24)

IUPAC InChI key

OZXWSHPJYWULML-UHFFFAOYSA-N
8OT

wwPDB Information

Atom count

43 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-02-14

Last modified at

2017-09-15

Status

Released

Obsoleted

Not Assigned