Chemical Components in the PDB

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ZJB : Summary

Code

ZJB

One-letter code

X

Molecule name

(2R,3R,4S,5R)-2-(3-AMINO-5-METHYL-1,4,5,6,8-PENTAAZAACENAPHTHYLEN-1(5H)-YL)-5-(HYDROXYMETHYL)TETRAHYDROFURAN-3,4-DIOL

Systematic names

Not Assigned

Formula

C13 H16 N6 O4

Formal charge

0

Molecular weight

320.304 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CN1N=C(N)c2cn([CH]3O[CH](CO)[CH](O)[CH]3O)c4ncnc1c24
SMILES OpenEye OEToolkits 1.7.6 CN1c2c3c(cn(c3ncn2)C4C(C(C(O4)CO)O)O)C(=N1)N
Canonical SMILES CACTVS 3.385 CN1N=C(N)c2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c4ncnc1c24
Canonical SMILES OpenEye OEToolkits 1.7.6 CN1c2c3c(cn(c3ncn2)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)C(=N1)N

IUPAC InChI

InChI=1S/C13H16N6O4/c1-18-11-7-5(10(14)17-18)2-19(12(7)16-4-15-11)13-9(22)8(21)6(3-20)23-13/h2,4,6,8-9,13,20-22H,3H2,1H3,(H2,14,17)/t6-,8-,9-,13-/m1/s1

IUPAC InChI key

HOGVTUZUJGHKPL-HTVVRFAVSA-N
ZJB

wwPDB Information

Atom count

39 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-09-22

Last modified at

2016-09-30

Status

Released

Obsoleted

Not Assigned