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RKJ : Summary

Code

RKJ

One-letter code

X

Molecule name

(4R,4aS,7aS,9S)-6-ethyl-3,10-dimethyl-5,6,7,7a,8,9-hexahydro-4H-4a,9-epiminopyrrolo[3',4':5,6]cyclohepta[1,2-d][1,2]oxazol-4-ol

Systematic names

ProgramVersionName
ACDLabs 12.01 (4R,4aS,7aS,9S)-6-ethyl-3,10-dimethyl-5,6,7,7a,8,9-hexahydro-4H-4a,9-epiminopyrrolo[3',4':5,6]cyclohepta[1,2-d][1,2]oxazol-4-ol

Formula

C14 H21 N3 O2

Formal charge

0

Molecular weight

263.335 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N1(C3c4onc(C)c4C(C12C(CN(C2)CC)C3)O)C
SMILES CACTVS 3.385 CCN1C[CH]2C[CH]3N(C)[C]2(C1)[CH](O)c4c(C)noc34
SMILES OpenEye OEToolkits 2.0.6 CCN1CC2CC3c4c(c(no4)C)C(C2(C1)N3C)O
Canonical SMILES CACTVS 3.385 CCN1C[C@@H]2C[C@@H]3N(C)[C@@]2(C1)[C@H](O)c4c(C)noc34
Canonical SMILES OpenEye OEToolkits 2.0.6 CCN1C[C@@H]2C[C@H]3c4c(c(no4)C)[C@H]([C@]2(C1)N3C)O

IUPAC InChI

InChI=1S/C14H21N3O2/c1-4-17-6-9-5-10-12-11(8(2)15-19-12)13(18)14(9,7-17)16(10)3/h9-10,13,18H,4-7H2,1-3H3/t9-,10-,13+,14+/m0/s1

IUPAC InChI key

BZPBUUKNGNRKPU-DUBDDPSESA-N
RKJ

wwPDB Information

Atom count

40 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-02-13

Last modified at

2020-04-03

Status

Released

Obsoleted

Not Assigned