Chemical Components in the PDB

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E3A : Summary

Code

E3A

One-letter code

X

Molecule name

1-({(1R,5S,6r)-6-[1-(4-fluorophenyl)-1H-pyrazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carbonyl}oxy)pyrrolidine-2,5-dione

Systematic names

ProgramVersionName
ACDLabs 12.01 1-({(1R,5S,6r)-6-[1-(4-fluorophenyl)-1H-pyrazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carbonyl}oxy)pyrrolidine-2,5-dione
OpenEye OEToolkits 2.0.6 [2,5-bis(oxidanylidene)pyrrolidin-1-yl] (1~{S},5~{R})-6-[1-(4-fluorophenyl)pyrazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate

Formula

C19 H17 F N4 O4

Formal charge

0

Molecular weight

384.361 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N4(CC3C(c1nn(cc1)c2ccc(cc2)F)C3C4)C(ON5C(CCC5=O)=O)=O
SMILES CACTVS 3.385 Fc1ccc(cc1)n2ccc(n2)C3[CH]4CN(C[CH]34)C(=O)ON5C(=O)CCC5=O
SMILES OpenEye OEToolkits 2.0.6 c1cc(ccc1n2ccc(n2)C3C4C3CN(C4)C(=O)ON5C(=O)CCC5=O)F
Canonical SMILES CACTVS 3.385 Fc1ccc(cc1)n2ccc(n2)C3[C@H]4CN(C[C@@H]34)C(=O)ON5C(=O)CCC5=O
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(ccc1n2ccc(n2)C3[C@H]4[C@@H]3CN(C4)C(=O)ON5C(=O)CCC5=O)F

IUPAC InChI

InChI=1S/C19H17FN4O4/c20-11-1-3-12(4-2-11)23-8-7-15(21-23)18-13-9-22(10-14(13)18)19(27)28-24-16(25)5-6-17(24)26/h1-4,7-8,13-14,18H,5-6,9-10H2/t13-,14+,18+

IUPAC InChI key

FNIBKVOGYHDUDM-UOIKSKOESA-N
E3A

wwPDB Information

Atom count

45 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-11-29

Last modified at

2018-03-09

Status

Released

Obsoleted

Not Assigned