Chemical Components in the PDB

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KE1 : Summary

Code

KE1

One-letter code

X

Molecule name

meropenem, bound form

Systematic names

ProgramVersionName
ACDLabs 12.01 (4R,5S)-3-{[(3R,5R)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-5-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-4-methyl-4,5-dihydro-1H-pyrrole-2-carboxylic acid
OpenEye OEToolkits 2.0.6 (2~{S},3~{R})-4-[(3~{R},5~{R})-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-3-methyl-2-[(2~{S},3~{R})-3-oxidanyl-1-oxidanylidene-butan-2-yl]-2,3-dihydro-1~{H}-pyrrole-5-carboxylic acid

Formula

C17 H27 N3 O5 S

Formal charge

0

Molecular weight

385.478 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C1(C)C(=C(NC1C(C=O)C(C)O)C(O)=O)SC2CNC(C2)C(N(C)C)=O
SMILES CACTVS 3.385 C[CH](O)[CH](C=O)[CH]1NC(=C(S[CH]2CN[CH](C2)C(=O)N(C)C)[CH]1C)C(O)=O
SMILES OpenEye OEToolkits 2.0.6 CC1C(NC(=C1SC2CC(NC2)C(=O)N(C)C)C(=O)O)C(C=O)C(C)O
Canonical SMILES CACTVS 3.385 C[C@@H](O)[C@@H](C=O)[C@@H]1NC(=C(S[C@H]2CN[C@H](C2)C(=O)N(C)C)[C@@H]1C)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 C[C@@H]1[C@@H](NC(=C1S[C@@H]2C[C@@H](NC2)C(=O)N(C)C)C(=O)O)[C@H](C=O)[C@@H](C)O

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/h7-13,18-19,22H,5-6H2,1-4H3,(H,24,25)/t8-,9-,10-,11-,12-,13-/m1/s1

IUPAC InChI key

DYQHXZPAIVAJRU-PCEBWVJKSA-N
KE1

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

2018-11-27

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned