Chemical Components in the PDB

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1WJ : Summary

Code

1WJ

One-letter code

X

Molecule name

methyl 6-[6-amino-2-(methylamino)-8-oxo-7,8-dihydro-1H-imidazo[4,5-g]quinazolin-4-yl]-5,6-dideoxy-2-O-methyl-beta-D-ribo-hexofuranoside

Systematic names

ProgramVersionName
ACDLabs 12.01 methyl 6-[6-amino-2-(methylamino)-8-oxo-7,8-dihydro-1H-imidazo[4,5-g]quinazolin-4-yl]-5,6-dideoxy-2-O-methyl-beta-D-ribo-hexofuranoside
OpenEye OEToolkits 1.7.6 6-azanyl-4-[2-[(2R,3R,4R,5R)-4,5-dimethoxy-3-oxidanyl-oxolan-2-yl]ethyl]-2-(methylamino)-1,7-dihydroimidazo[4,5-g]quinazolin-8-one

Formula

C18 H24 N6 O5

Formal charge

0

Molecular weight

404.42 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C1NC(=Nc3c1cc2nc(nc2c3CCC4OC(OC)C(OC)C4O)NC)N
SMILES CACTVS 3.385 CNc1[nH]c2cc3C(=O)NC(=Nc3c(CC[CH]4O[CH](OC)[CH](OC)[CH]4O)c2n1)N
SMILES OpenEye OEToolkits 1.7.6 CNc1[nH]c2cc3c(c(c2n1)CCC4C(C(C(O4)OC)OC)O)N=C(NC3=O)N
Canonical SMILES CACTVS 3.385 CNc1[nH]c2cc3C(=O)NC(=Nc3c(CC[C@H]4O[C@@H](OC)[C@H](OC)[C@@H]4O)c2n1)N
Canonical SMILES OpenEye OEToolkits 1.7.6 CNc1[nH]c2cc3c(c(c2n1)CC[C@@H]4[C@H]([C@H]([C@@H](O4)OC)OC)O)N=C(NC3=O)N

IUPAC InChI

InChI=1S/C18H24N6O5/c1-20-18-21-9-6-8-11(22-17(19)24-15(8)26)7(12(9)23-18)4-5-10-13(25)14(27-2)16(28-3)29-10/h6,10,13-14,16,25H,4-5H2,1-3H3,(H2,20,21,23)(H3,19,22,24,26)/t10-,13-,14-,16-/m1/s1

IUPAC InChI key

XTZFREKGNSFRGQ-DSPGLSBSSA-N
1WJ

wwPDB Information

Atom count

53 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-07-10

Last modified at

2014-12-19

Status

Released

Obsoleted

Not Assigned