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