Chemical Components in the PDB

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3I6 : Summary

Code

3I6

One-letter code

X

Molecule name

4-((5-BROMO-4-(PROP-2-YN-1-YLAMINO)PYRIMIDIN-2-YL)AMINO)BENZENESULFONAMIDE

Systematic names

ProgramVersionName
ACDLabs 12.01 4-[(5-bromo-4-{[(2R)-1-hydroxypropan-2-yl]amino}pyrimidin-2-yl)amino]benzenesulfonamide
OpenEye OEToolkits 1.9.2 4-[[5-bromanyl-4-[[(2R)-1-oxidanylpropan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide

Formula

C13 H16 Br N5 O3 S

Formal charge

0

Molecular weight

402.267 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(N)c1ccc(cc1)Nc2nc(c(Br)cn2)NC(C)CO
SMILES CACTVS 3.385 C[CH](CO)Nc1nc(Nc2ccc(cc2)[S](N)(=O)=O)ncc1Br
SMILES OpenEye OEToolkits 1.9.2 CC(CO)Nc1c(cnc(n1)Nc2ccc(cc2)S(=O)(=O)N)Br
Canonical SMILES CACTVS 3.385 C[C@H](CO)Nc1nc(Nc2ccc(cc2)[S](N)(=O)=O)ncc1Br
Canonical SMILES OpenEye OEToolkits 1.9.2 C[C@H](CO)Nc1c(cnc(n1)Nc2ccc(cc2)S(=O)(=O)N)Br

IUPAC InChI

InChI=1S/C13H16BrN5O3S/c1-8(7-20)17-12-11(14)6-16-13(19-12)18-9-2-4-10(5-3-9)23(15,21)22/h2-6,8,20H,7H2,1H3,(H2,15,21,22)(H2,16,17,18,19)/t8-/m1/s1

IUPAC InChI key

MJIALGDLOLWBRQ-MRVPVSSYSA-N
3I6

wwPDB Information

Atom count

39 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-03-26

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned