Chemical Components in the PDB

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WH3 : Summary

Code

WH3

One-letter code

X

Molecule name

(3aR,6S,7R,7aS)-1-oxo-2-(2-phenylethyl)-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (3aR,6S,7R,7aS)-1-oxo-2-(2-phenylethyl)-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylic acid
OpenEye OEToolkits 2.0.7 (1~{R},5~{S},6~{R},7~{S})-4-oxidanylidene-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.0^{1,5}]dec-8-ene-6-carboxylic acid

Formula

C17 H17 N O4

Formal charge

0

Molecular weight

299.321 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C1C2C(=O)N(CC32C=CC1O3)CCc1ccccc1
SMILES CACTVS 3.385 OC(=O)[CH]1[CH]2O[C]3(CN(CCc4ccccc4)C(=O)[CH]13)C=C2
SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)CCN2CC34C=CC(O3)C(C4C2=O)C(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)[C@H]1[C@H]2O[C@]3(CN(CCc4ccccc4)C(=O)[C@@H]13)C=C2
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)CCN2C[C@]34C=C[C@H](O3)[C@@H]([C@@H]4C2=O)C(=O)O

IUPAC InChI

InChI=1S/C17H17NO4/c19-15-14-13(16(20)21)12-6-8-17(14,22-12)10-18(15)9-7-11-4-2-1-3-5-11/h1-6,8,12-14H,7,9-10H2,(H,20,21)/t12-,13-,14+,17-/m0/s1

IUPAC InChI key

MPBLVPMGVIUHFH-ZJOBFFGXSA-N
WH3

wwPDB Information

Atom count

39 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-05-12

Last modified at

2023-06-09

Status

Released

Obsoleted

Not Assigned