Chemical Components in the PDB

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BX7 : Summary

Code

BX7

One-letter code

X

Molecule name

N-(3-{[5-iodo-4-({3-[(thiophen-2-ylcarbonyl)amino]propyl}amino)pyrimidin-2-yl]amino}phenyl)pyrrolidine-1-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(3-{[5-iodo-4-({3-[(thiophen-2-ylcarbonyl)amino]propyl}amino)pyrimidin-2-yl]amino}phenyl)pyrrolidine-1-carboxamide
OpenEye OEToolkits 1.7.6 N-[3-[[5-iodanyl-4-[3-(thiophen-2-ylcarbonylamino)propylamino]pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide

Formula

C23 H26 I N7 O2 S

Formal charge

0

Molecular weight

591.468 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NCCCNc1nc(ncc1I)Nc3cccc(NC(=O)N2CCCC2)c3)c4sccc4
SMILES CACTVS 3.370 Ic1cnc(Nc2cccc(NC(=O)N3CCCC3)c2)nc1NCCCNC(=O)c4sccc4
SMILES OpenEye OEToolkits 1.7.6 c1cc(cc(c1)NC(=O)N2CCCC2)Nc3ncc(c(n3)NCCCNC(=O)c4cccs4)I
Canonical SMILES CACTVS 3.370 Ic1cnc(Nc2cccc(NC(=O)N3CCCC3)c2)nc1NCCCNC(=O)c4sccc4
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(cc(c1)NC(=O)N2CCCC2)Nc3ncc(c(n3)NCCCNC(=O)c4cccs4)I

IUPAC InChI

InChI=1S/C23H26IN7O2S/c24-18-15-27-22(30-20(18)25-9-5-10-26-21(32)19-8-4-13-34-19)28-16-6-3-7-17(14-16)29-23(33)31-11-1-2-12-31/h3-4,6-8,13-15H,1-2,5,9-12H2,(H,26,32)(H,29,33)(H2,25,27,28,30)

IUPAC InChI key

VAVXGGRQQJZYBL-UHFFFAOYSA-N
BX7

wwPDB Information

Atom count

60 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-05-14

Last modified at

2012-05-18

Status

Released

Obsoleted

Not Assigned