Chemical Components in the PDB

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3RJ : Summary

Code

3RJ

One-letter code

X

Molecule name

N~2~-(1H-benzimidazol-6-yl)-N~4~-(5-cyclobutyl-1H-pyrazol-3-yl)quinazoline-2,4-diamine

Systematic names

ProgramVersionName
ACDLabs 12.01 N~2~-(1H-benzimidazol-6-yl)-N~4~-(5-cyclobutyl-1H-pyrazol-3-yl)quinazoline-2,4-diamine
OpenEye OEToolkits 1.9.2 N2-(3H-benzimidazol-5-yl)-N4-(5-cyclobutyl-1H-pyrazol-3-yl)quinazoline-2,4-diamine

Formula

C22 H20 N8

Formal charge

0

Molecular weight

396.448 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n1c(nc4c(c1Nc2nnc(c2)C3CCC3)cccc4)Nc6ccc5ncnc5c6
SMILES CACTVS 3.385 C1CC(C1)c2[nH]nc(Nc3nc(Nc4ccc5nc[nH]c5c4)nc6ccccc36)c2
SMILES OpenEye OEToolkits 1.9.2 c1ccc2c(c1)c(nc(n2)Nc3ccc4c(c3)[nH]cn4)Nc5cc([nH]n5)C6CCC6
Canonical SMILES CACTVS 3.385 C1CC(C1)c2[nH]nc(Nc3nc(Nc4ccc5nc[nH]c5c4)nc6ccccc36)c2
Canonical SMILES OpenEye OEToolkits 1.9.2 c1ccc2c(c1)c(nc(n2)Nc3ccc4c(c3)[nH]cn4)Nc5cc([nH]n5)C6CCC6

IUPAC InChI

InChI=1S/C22H20N8/c1-2-7-16-15(6-1)21(27-20-11-18(29-30-20)13-4-3-5-13)28-22(26-16)25-14-8-9-17-19(10-14)24-12-23-17/h1-2,6-13H,3-5H2,(H,23,24)(H3,25,26,27,28,29,30)

IUPAC InChI key

DLCOOKRUECVLCI-UHFFFAOYSA-N
3RJ

wwPDB Information

Atom count

50 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-10-14

Last modified at

2015-01-09

Status

Released

Obsoleted

Not Assigned