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



9Z0 : Atoms of Molecule

Total Number of Atoms: 24
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 O01 O O01 N N N 0 2.328 -2.382 0.007
2 C02 C C02 N N N 0 2.065 -1.194 0.007
3 N03 N N03 N N N 0 3.06 -0.284 0.004
4 C04 C C04 N N N 0 4.457 -0.726 0.001
5 C05 C C05 N N N 0 5.378 0.495 -0.002
6 C06 C C06 N N N 0 6.837 0.034 -0.005
7 O07 O O07 N N N 0 7.697 1.174 -0.008
8 C08 C C08 N Y N 0 0.668 -0.752 0.004
9 C09 C C09 N Y N 0 -0.445 -1.567 0.002
10 C10 C C10 N Y N 0 -1.566 -0.732 0.0
11 BR1 BR BR1 N N N 0 -3.372 -1.294 -0.004
12 C12 C C12 N Y N 0 -1.13 0.552 0.002
13 BR2 BR BR2 N N N 0 -2.231 2.089 0.001
14 N14 N N14 N Y N 0 0.227 0.553 0.01
15 H03 H H03 N N N 0 2.851 0.663 0.004
16 H041 H H041 N N N 0 4.65 -1.325 0.891
17 H042 H H042 N N N 0 4.646 -1.326 -0.889
18 H051 H H051 N N N 0 5.184 1.094 -0.892
19 H052 H H052 N N N 0 5.189 1.095 0.888
20 H061 H H061 N N N 0 7.03 -0.565 0.885
21 H062 H H062 N N N 0 7.026 -0.566 -0.895
22 H07 H H07 N N N 0 8.639 0.956 -0.01
23 H09 H H09 N N N 0 -0.449 -2.647 0.001
24 H14 H H14 N N N 0 0.792 1.342 0.016



9Z0 : Chemical Bonds

Total Number of Bonds: 24
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O01 C02 O C doub 1.22 N N
2 C02 N03 C N sing 1.35 N N
3 C02 C08 C C sing 1.47 N N
4 N03 C04 N C sing 1.47 N N
5 C04 C05 C C sing 1.53 N N
6 C05 C06 C C sing 1.53 N N
7 C06 O07 C O sing 1.43 N N
8 C08 C09 C C doub 1.38 N Y
9 C08 N14 C N sing 1.38 N Y
10 C09 C10 C C sing 1.4 N Y
11 C10 BR1 C BR sing 1.89 N N
12 C10 C12 C C doub 1.36 N Y
13 C12 BR2 C BR sing 1.89 N N
14 C12 N14 C N sing 1.36 N Y
15 N03 H03 N H sing 0.97 N N
16 C04 H041 C H sing 1.09 N N
17 C04 H042 C H sing 1.09 N N
18 C05 H051 C H sing 1.09 N N
19 C05 H052 C H sing 1.09 N N
20 C06 H061 C H sing 1.09 N N
21 C06 H062 C H sing 1.09 N N
22 O07 H07 O H sing 0.97 N N
23 C09 H09 C H sing 1.08 N N
24 N14 H14 N H sing 0.97 N N



9Z0 : Used in PDB Entries

Total Number of PDB Entries: 2
Ligand Code PDB Entry ID Type Total Distinct
9Z0 5afm Open in New Window Bound ligand 5 1
9Z0 5oug Open in New Window Bound ligand 10 1