Chemical Components in the PDB

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8SN : Summary

Code

8SN

One-letter code

X

Molecule name

(3~{S},7~{R},10~{R},11~{R},13~{S})-11-methyl-2-oxidanylidene-1,4-diazatricyclo[8.3.0.0^{3,7}]tridec-8-ene-13-carboxylic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (3~{S},7~{R},10~{R},11~{R},13~{S})-11-methyl-2-oxidanylidene-1,4-diazatricyclo[8.3.0.0^{3,7}]tridec-8-ene-13-carboxylic acid

Formula

C13 H18 N2 O3

Formal charge

0

Molecular weight

250.294 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C[CH]1C[CH](N2[CH]1C=C[CH]3CCN[CH]3C2=O)C(O)=O
SMILES OpenEye OEToolkits 2.0.6 CC1CC(N2C1C=CC3CCNC3C2=O)C(=O)O
Canonical SMILES CACTVS 3.385 C[C@@H]1C[C@H](N2[C@H]1C=C[C@H]3CCN[C@@H]3C2=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 C[C@@H]1C[C@H](N2[C@H]1C=C[C@H]3CCN[C@@H]3C2=O)C(=O)O

IUPAC InChI

InChI=1S/C13H18N2O3/c1-7-6-10(13(17)18)15-9(7)3-2-8-4-5-14-11(8)12(15)16/h2-3,7-11,14H,4-6H2,1H3,(H,17,18)/t7-,8+,9+,10+,11+/m1/s1

IUPAC InChI key

PMVIXGKHVFHPBB-NMUGVGKYSA-N
8SN

wwPDB Information

Atom count

36 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-03-03

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned