Chemical Components in the PDB

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O2F : Summary

Code

O2F

One-letter code

X

Molecule name

(2S,3R,4R)-4-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-3-methyl-2-[(2S,3R)-3-oxidanyl-1-oxidanylidene-butan-2-yl]-3,4-dihydro-2H-pyrrole-5-carboxylic acid

Synonyms

Meropenem, bound form

Systematic names

ProgramVersionName
OpenEye OEToolkits 3.1.0.0 (2~{S},3~{R},4~{R})-4-[(3~{S},5~{S})-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-3-methyl-2-[(2~{S},3~{R})-3-oxidanyl-1-oxidanylidene-butan-2-yl]-3,4-dihydro-2~{H}-pyrrole-5-carboxylic acid

Formula

C17 H27 N3 O5 S

Formal charge

0

Molecular weight

385.478 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C[CH](O)[CH](C=O)[CH]1N=C([CH](S[CH]2CN[CH](C2)C(=O)N(C)C)[CH]1C)C(O)=O
SMILES OpenEye OEToolkits 3.1.0.0 CC1C(C(=NC1C(C=O)C(C)O)C(=O)O)SC2CC(NC2)C(=O)N(C)C
Canonical SMILES CACTVS 3.385 C[C@@H](O)[C@@H](C=O)[C@@H]1N=C([C@H](S[C@@H]2CN[C@@H](C2)C(=O)N(C)C)[C@@H]1C)C(O)=O
Canonical SMILES OpenEye OEToolkits 3.1.0.0 C[C@H]1[C@H](C(=N[C@H]1[C@H](C=O)[C@@H](C)O)C(=O)O)S[C@H]2C[C@H](NC2)C(=O)N(C)C

IUPAC InChI

InChI=1S/C17H27N3O5S/c1-8-13(11(7-21)9(2)22)19-14(17(24)25)15(8)26-10-5-12(18-6-10)16(23)20(3)4/h7-13,15,18,22H,5-6H2,1-4H3,(H,24,25)/t8-,9-,10+,11-,12+,13-,15-/m1/s1

IUPAC InChI key

UUIYVKJXUXGPKB-UUDPXGIYSA-N
O2F

wwPDB Information

Atom count

53 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-08-26

Last modified at

2023-03-03

Status

Released

Obsoleted

Not Assigned