Chemical Components in the PDB

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9Z0 : Summary

Code

9Z0

One-letter code

X

Molecule name

4,5-dibromo-N-(3-hydroxypropyl)-1H-pyrrole-2-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 4,5-dibromo-N-(3-hydroxypropyl)-1H-pyrrole-2-carboxamide
OpenEye OEToolkits 1.7.6 4,5-bis(bromanyl)-N-(3-oxidanylpropyl)-1H-pyrrole-2-carboxamide

Formula

C8 H10 Br2 N2 O2

Formal charge

0

Molecular weight

325.985 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(c1cc(Br)c(Br)n1)NCCCO
SMILES CACTVS 3.385 OCCCNC(=O)c1[nH]c(Br)c(Br)c1
SMILES OpenEye OEToolkits 1.7.6 c1c(c([nH]c1C(=O)NCCCO)Br)Br
Canonical SMILES CACTVS 3.385 OCCCNC(=O)c1[nH]c(Br)c(Br)c1
Canonical SMILES OpenEye OEToolkits 1.7.6 c1c(c([nH]c1C(=O)NCCCO)Br)Br

IUPAC InChI

InChI=1S/C8H10Br2N2O2/c9-5-4-6(12-7(5)10)8(14)11-2-1-3-13/h4,12-13H,1-3H2,(H,11,14)

IUPAC InChI key

UAVIBMSTKCBELE-UHFFFAOYSA-N
9Z0

wwPDB Information

Atom count

24 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-01-22

Last modified at

2015-05-01

Status

Released

Obsoleted

Not Assigned