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JWB : Summary

Code

JWB

One-letter code

X

Molecule name

2-[(1~{R},2~{R},6~{S},7~{S})-3,5-bis(oxidanylidene)-4-azatricyclo[5.2.1.0^{2,6}]decan-4-yl]ethanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 2-[(1~{R},2~{R},6~{S},7~{S})-3,5-bis(oxidanylidene)-4-azatricyclo[5.2.1.0^{2,6}]decan-4-yl]ethanoic acid

Formula

C11 H13 N O4

Formal charge

0

Molecular weight

223.225 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OC(=O)CN1C(=O)[CH]2[CH]3CC[CH](C3)[CH]2C1=O
SMILES OpenEye OEToolkits 2.0.7 C1CC2CC1C3C2C(=O)N(C3=O)CC(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)CN1C(=O)[C@H]2[C@H]3CC[C@H](C3)[C@H]2C1=O
Canonical SMILES OpenEye OEToolkits 2.0.7 C1C[C@H]2C[C@@H]1[C@@H]3[C@H]2C(=O)N(C3=O)CC(=O)O

IUPAC InChI

InChI=1S/C11H13NO4/c13-7(14)4-12-10(15)8-5-1-2-6(3-5)9(8)11(12)16/h5-6,8-9H,1-4H2,(H,13,14)/t5-,6+,8-,9+

IUPAC InChI key

VYOORNQXSKWLPQ-RNMOGIQJSA-N
JWB

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

2019-04-05

Last modified at

2019-11-22

Status

Released

Obsoleted

Not Assigned