Chemical Components in the PDB

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08B : Summary

Code

08B

One-letter code

X

Molecule name

4-bromo-5-methyl-N-[1-(3-nitropyridin-2-yl)piperidin-4-yl]-1H-pyrrole-2-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 4-bromo-5-methyl-N-[1-(3-nitropyridin-2-yl)piperidin-4-yl]-1H-pyrrole-2-carboxamide
OpenEye OEToolkits 1.7.2 4-bromanyl-5-methyl-N-[1-(3-nitropyridin-2-yl)piperidin-4-yl]-1H-pyrrole-2-carboxamide

Formula

C16 H18 Br N5 O3

Formal charge

0

Molecular weight

408.25 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Brc1cc(nc1C)C(=O)NC3CCN(c2ncccc2[N+]([O-])=O)CC3
SMILES CACTVS 3.370 Cc1[nH]c(cc1Br)C(=O)NC2CCN(CC2)c3ncccc3[N+]([O-])=O
SMILES OpenEye OEToolkits 1.7.2 Cc1c(cc([nH]1)C(=O)NC2CCN(CC2)c3c(cccn3)[N+](=O)[O-])Br
Canonical SMILES CACTVS 3.370 Cc1[nH]c(cc1Br)C(=O)NC2CCN(CC2)c3ncccc3[N+]([O-])=O
Canonical SMILES OpenEye OEToolkits 1.7.2 Cc1c(cc([nH]1)C(=O)NC2CCN(CC2)c3c(cccn3)[N+](=O)[O-])Br

IUPAC InChI

InChI=1S/C16H18BrN5O3/c1-10-12(17)9-13(19-10)16(23)20-11-4-7-21(8-5-11)15-14(22(24)25)3-2-6-18-15/h2-3,6,9,11,19H,4-5,7-8H2,1H3,(H,20,23)

IUPAC InChI key

AUXATGQLTJKTRN-UHFFFAOYSA-N
08B

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

2011-10-12

Last modified at

2012-01-06

Status

Released

Obsoleted

Not Assigned