Chemical Components in the PDB

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411 : Summary

Code

411

One-letter code

X

Molecule name

3-bromo-N-[4-[1-(2-carbamimidamido-2-oxo-ethyl)-5-phenyl-pyrrol-2-yl]phenyl]benzamide

Systematic names

ProgramVersionName
ACDLabs 10.04 3-bromo-N-{4-[1-(2-carbamimidamido-2-oxoethyl)-5-phenyl-1H-pyrrol-2-yl]phenyl}benzamide
OpenEye OEToolkits 1.5.0 3-bromo-N-[4-[1-(2-carbamimidamido-2-oxo-ethyl)-5-phenyl-pyrrol-2-yl]phenyl]benzamide

Formula

C26 H22 Br N5 O2

Formal charge

0

Molecular weight

516.389 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(NC(=[N@H])N)Cn3c(ccc3c2ccc(NC(=O)c1cccc(Br)c1)cc2)c4ccccc4
SMILES CACTVS 3.341 NC(=N)NC(=O)Cn1c(ccc1c2ccc(NC(=O)c3cccc(Br)c3)cc2)c4ccccc4
SMILES OpenEye OEToolkits 1.5.0 [H]N=C(N)NC(=O)Cn1c(ccc1c2ccc(cc2)NC(=O)c3cccc(c3)Br)c4ccccc4
Canonical SMILES CACTVS 3.341 NC(=N)NC(=O)Cn1c(ccc1c2ccc(NC(=O)c3cccc(Br)c3)cc2)c4ccccc4
Canonical SMILES OpenEye OEToolkits 1.5.0 [H]/N=C(\N)/NC(=O)Cn1c(ccc1c2ccc(cc2)NC(=O)c3cccc(c3)Br)c4ccccc4

IUPAC InChI

InChI=1S/C26H22BrN5O2/c27-20-8-4-7-19(15-20)25(34)30-21-11-9-18(10-12-21)23-14-13-22(17-5-2-1-3-6-17)32(23)16-24(33)31-26(28)29/h1-15H,16H2,(H,30,34)(H4,28,29,31,33)

IUPAC InChI key

XWWAMKGNSKOVNS-UHFFFAOYSA-N
411

wwPDB Information

Atom count

56 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-01-24

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned