Chemical Components in the PDB

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2FB : Summary

Code

2FB

One-letter code

X

Molecule name

(6R)-6-(4-methoxyphenyl)-2-methyl-6-(3-pyrimidin-5-ylphenyl)pyrrolo[3,4-d][1,3]thiazol-4-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 (6R)-6-(4-methoxyphenyl)-2-methyl-6-[3-(pyrimidin-5-yl)phenyl]-6H-pyrrolo[3,4-d][1,3]thiazol-4-amine
OpenEye OEToolkits 1.9.2 (6R)-6-(4-methoxyphenyl)-2-methyl-6-(3-pyrimidin-5-ylphenyl)pyrrolo[3,4-d][1,3]thiazol-4-amine

Formula

C23 H19 N5 O S

Formal charge

0

Molecular weight

413.495 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N2=C(c1nc(sc1C2(c3ccc(OC)cc3)c5cccc(c4cncnc4)c5)C)N
SMILES CACTVS 3.385 COc1ccc(cc1)[C]2(N=C(N)c3nc(C)sc23)c4cccc(c4)c5cncnc5
SMILES OpenEye OEToolkits 1.9.2 Cc1nc2c(s1)C(N=C2N)(c3ccc(cc3)OC)c4cccc(c4)c5cncnc5
Canonical SMILES CACTVS 3.385 COc1ccc(cc1)[C@@]2(N=C(N)c3nc(C)sc23)c4cccc(c4)c5cncnc5
Canonical SMILES OpenEye OEToolkits 1.9.2 Cc1nc2c(s1)[C@@](N=C2N)(c3ccc(cc3)OC)c4cccc(c4)c5cncnc5

IUPAC InChI

InChI=1S/C23H19N5OS/c1-14-27-20-21(30-14)23(28-22(20)24,17-6-8-19(29-2)9-7-17)18-5-3-4-15(10-18)16-11-25-13-26-12-16/h3-13H,1-2H3,(H2,24,28)/t23-/m1/s1

IUPAC InChI key

YQFNSFOVYAQJAF-HSZRJFAPSA-N
2FB

wwPDB Information

Atom count

49 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-08-16

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned