Chemical Components in the PDB

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OEN : Summary

Code

OEN

One-letter code

X

Molecule name

Biapenem Imine hydrolysis product

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (4~{R})-5-[(2~{S},3~{R})-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-3-[[(6~{S})-6,7-dihydro-5~{H}-pyrazolo[1,2-a][1,2,4]triazol-4-ium-6-yl]sulfanyl]-4-methyl-3,4-dihydro-2~{H}-pyrrole-2-carboxylic acid

Formula

C15 H21 N4 O5 S

Formal charge

1

Molecular weight

369.416 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C[CH](O)[CH](C(O)=O)C1=N[CH]([CH](S[CH]2Cn3cnc[n+]3C2)[CH]1C)C(O)=O
SMILES OpenEye OEToolkits 2.0.7 CC1C(C(N=C1C(C(C)O)C(=O)O)C(=O)O)SC2Cn3cnc[n+]3C2
Canonical SMILES CACTVS 3.385 C[C@@H](O)[C@@H](C(O)=O)C1=N[C@@H]([C@@H](S[C@H]2Cn3cnc[n+]3C2)[C@@H]1C)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@H]1C(C(N=C1[C@@H]([C@@H](C)O)C(=O)O)C(=O)O)S[C@H]2Cn3cnc[n+]3C2

IUPAC InChI

InChI=1S/C15H20N4O5S/c1-7-11(10(8(2)20)14(21)22)17-12(15(23)24)13(7)25-9-3-18-5-16-6-19(18)4-9/h5-10,12-13,20H,3-4H2,1-2H3,(H-,21,22,23,24)/p+1/t7-,8-,10-,12+,13+/m1/s1

IUPAC InChI key

FWQUIKBOZBJCAG-PAMYDDKSSA-O
OEN

wwPDB Information

Atom count

46 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-03-02

Last modified at

2021-03-26

Status

Released

Obsoleted

Not Assigned