Chemical Components in the PDB

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RJ4 : Summary

Code

RJ4

One-letter code

X

Molecule name

(4aR,7aR,9R)-3,4,7,7a,8,9-hexahydro-4a,9-epoxypyrrolo[3',4':4,5]cyclohepta[1,2-d]imidazole-6(5H)-carbaldehyde

Systematic names

Not Assigned

Formula

C11 H13 N3 O2

Formal charge

0

Molecular weight

219.24 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 O=CN1C[CH]2C[CH]3O[C]2(C1)Cc4[nH]cnc34
SMILES OpenEye OEToolkits 2.0.6 c1[nH]c2c(n1)C3CC4CN(CC4(C2)O3)C=O
Canonical SMILES CACTVS 3.385 O=CN1C[C@H]2C[C@H]3O[C@]2(C1)Cc4[nH]cnc34
Canonical SMILES OpenEye OEToolkits 2.0.6 c1[nH]c2c(n1)[C@H]3C[C@@H]4CN(C[C@]4(C2)O3)C=O

IUPAC InChI

InChI=1S/C11H13N3O2/c15-6-14-3-7-1-9-10-8(12-5-13-10)2-11(7,4-14)16-9/h5-7,9H,1-4H2,(H,12,13)/t7-,9-,11+/m1/s1

IUPAC InChI key

XRNLVBAEYBLIIG-ZOFUNIGCSA-N
RJ4

wwPDB Information

Atom count

29 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-02-12

Last modified at

2020-04-03

Status

Released

Obsoleted

Not Assigned