Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

UIH : Summary

Code

UIH

One-letter code

X

Molecule name

6-(4-bromophenyl)-5-phenyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

Systematic names

ProgramVersionName
ACDLabs 12.01 6-(4-bromophenyl)-5-phenyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
OpenEye OEToolkits 1.7.6 6-(4-bromophenyl)-5-phenyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

Formula

C18 H14 Br N5

Formal charge

0

Molecular weight

380.241 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Brc4ccc(c2c(c1c(nc(nc1n2)N)N)c3ccccc3)cc4
SMILES CACTVS 3.385 Nc1nc(N)c2c([nH]c(c3ccc(Br)cc3)c2c4ccccc4)n1
SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)c2c3c(nc(nc3[nH]c2c4ccc(cc4)Br)N)N
Canonical SMILES CACTVS 3.385 Nc1nc(N)c2c([nH]c(c3ccc(Br)cc3)c2c4ccccc4)n1
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)c2c3c(nc(nc3[nH]c2c4ccc(cc4)Br)N)N

IUPAC InChI

InChI=1S/C18H14BrN5/c19-12-8-6-11(7-9-12)15-13(10-4-2-1-3-5-10)14-16(20)23-18(21)24-17(14)22-15/h1-9H,(H5,20,21,22,23,24)

IUPAC InChI key

BIHWLSDQBFEANX-UHFFFAOYSA-N
UIH

wwPDB Information

Atom count

38 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-01-16

Last modified at

2015-01-16

Status

Released

Obsoleted

Not Assigned