Chemical Components in the PDB

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O10 : Summary

Code

O10

One-letter code

X

Molecule name

(5M)-5-(5-bromo-2-chloropyrimidin-4-yl)-5H-pyrrolo[3,2-d]pyrimidine

Systematic names

ProgramVersionName
ACDLabs 12.01 (5M)-5-(5-bromo-2-chloropyrimidin-4-yl)-5H-pyrrolo[3,2-d]pyrimidine
OpenEye OEToolkits 2.0.7 5-(5-bromanyl-2-chloranyl-pyrimidin-4-yl)pyrrolo[3,2-d]pyrimidine

Formula

C10 H5 Br Cl N5

Formal charge

0

Molecular weight

310.537 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Brc1cnc(Cl)nc1n1ccc2ncncc21
SMILES CACTVS 3.385 Clc1ncc(Br)c(n1)n2ccc3ncncc23
SMILES OpenEye OEToolkits 2.0.7 c1cn(c2c1ncnc2)c3c(cnc(n3)Cl)Br
Canonical SMILES CACTVS 3.385 Clc1ncc(Br)c(n1)n2ccc3ncncc23
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cn(c2c1ncnc2)c3c(cnc(n3)Cl)Br

IUPAC InChI

InChI=1S/C10H5BrClN5/c11-6-3-14-10(12)16-9(6)17-2-1-7-8(17)4-13-5-15-7/h1-5H

IUPAC InChI key

VSZVVLDJLHIOHV-UHFFFAOYSA-N
O10

wwPDB Information

Atom count

22 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-04-15

Last modified at

2022-07-01

Status

Released

Obsoleted

Not Assigned



O10 : Atoms of Molecule

Total Number of Atoms: 22
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C02 C C1 N Y N 0 -1.938 -1.772 -0.857
2 C03 C C2 N Y N 0 -1.85 -0.684 0.002
3 C04 C C3 N Y N 0 -3.048 -0.141 0.512
4 C06 C C4 N Y N 0 -4.236 -1.716 -0.661
5 C07 C C5 N Y N 0 -2.651 0.972 1.37
6 C08 C C6 N Y N 0 -1.308 1.039 1.335
7 C10 C C7 N Y N 0 0.539 -0.161 0.26
8 C11 C C8 N Y N 0 1.364 0.894 -0.131
9 C12 C C9 N Y N 0 2.697 0.626 -0.385
10 C14 C C10 N Y N 0 2.337 -1.589 0.121
11 N01 N N1 N Y N 0 -3.134 -2.25 -1.158
12 N05 N N2 N Y N 0 -4.21 -0.686 0.156
13 N09 N N3 N Y N 0 -0.812 0.057 0.522
14 N13 N N4 N Y N 0 3.143 -0.614 -0.25
15 N15 N N5 N Y N 0 1.06 -1.378 0.373
16 BR17 BR BR1 N N N 0 0.677 2.647 -0.309
17 H1 H H1 N N N 0 -1.046 -2.217 -1.275
18 H2 H H2 N N N 0 -5.19 -2.141 -0.935
19 H3 H H3 N N N 0 -3.311 1.619 1.928
20 H4 H H4 N N N 0 -0.709 1.762 1.87
21 H5 H H5 N N N 0 3.365 1.418 -0.69
22 CL1 CL CL1 N N Y 0 2.974 -3.196 0.282



O10 : 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 BR17 C11 BR C sing 1.89 N N
2 C12 C11 C C doub 1.38 N Y
3 C12 N13 C N sing 1.32 N Y
4 C11 C10 C C sing 1.4 N Y
5 N13 C14 N C doub 1.32 N Y
6 C02 N01 C N doub 1.32 N Y
7 C02 C03 C C sing 1.39 N Y
8 N01 C06 N C sing 1.32 N Y
9 C10 N15 C N doub 1.33 N Y
10 C10 N09 C N sing 1.39 N N
11 C14 N15 C N sing 1.32 N Y
12 C06 N05 C N doub 1.31 N Y
13 C03 N09 C N sing 1.38 N Y
14 C03 C04 C C doub 1.41 N Y
15 N09 C08 N C sing 1.37 N Y
16 N05 C04 N C sing 1.33 N Y
17 C04 C07 C C sing 1.46 N Y
18 C08 C07 C C doub 1.35 N Y
19 C02 H1 C H sing 1.08 N N
20 C06 H2 C H sing 1.08 N N
21 C07 H3 C H sing 1.08 N N
22 C08 H4 C H sing 1.08 N N
23 C12 H5 C H sing 1.08 N N
24 C14 CL1 C CL sing 1.74 N N



O10 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
O10 7up8 Open in New Window Bound ligand 2 1