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JQA : Summary

Code

JQA

One-letter code

X

Molecule name

(4R,4aR,6R,8aR)-1-benzyloctahydro-2H-6,4-(epiminomethano)-3,1-benzoxazin-2-one

Systematic names

ProgramVersionName
ACDLabs 12.01 (4R,4aR,6R,8aR)-1-benzyloctahydro-2H-6,4-(epiminomethano)-3,1-benzoxazin-2-one

Formula

C16 H20 N2 O2

Formal charge

0

Molecular weight

272.342 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N1CC4C2C(CCC1C2)N(Cc3ccccc3)C(=O)O4
SMILES CACTVS 3.385 O=C1O[CH]2CN[CH]3CC[CH]([CH]2C3)N1Cc4ccccc4
SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)CN2C3CCC4CC3C(CN4)OC2=O
Canonical SMILES CACTVS 3.385 O=C1O[C@H]2CN[C@@H]3CC[C@H]([C@H]2C3)N1Cc4ccccc4
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)CN2[C@@H]3CC[C@@H]4C[C@H]3[C@H](CN4)OC2=O

IUPAC InChI

InChI=1S/C16H20N2O2/c19-16-18(10-11-4-2-1-3-5-11)14-7-6-12-8-13(14)15(20-16)9-17-12/h1-5,12-15,17H,6-10H2/t12-,13-,14-,15+/m1/s1

IUPAC InChI key

DCWMNVDOEGJMPZ-TUVASFSCSA-N
JQA

wwPDB Information

Atom count

40 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-09-12

Last modified at

2018-10-05

Status

Released

Obsoleted

Not Assigned