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9WT : Summary

Code

9WT

One-letter code

X

Molecule name

Cefepime

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (6~{R},7~{R})-7-[[(2~{Z})-2-(2-azanyl-1,3-thiazol-4-yl)-2-methoxyimino-ethanoyl]amino]-3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Formula

C19 H25 N6 O5 S2

Formal charge

1

Molecular weight

481.569 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CON=C(C(=O)N[CH]1[CH]2SCC(=C(N2C1=O)C(O)=O)C[N+]3(C)CCCC3)c4csc(N)n4
SMILES OpenEye OEToolkits 2.0.6 C[N+]1(CCCC1)CC2=C(N3C(C(C3=O)NC(=O)C(=NOC)c4csc(n4)N)SC2)C(=O)O
Canonical SMILES CACTVS 3.385 CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(O)=O)C[N+]3(C)CCCC3)c4csc(N)n4
Canonical SMILES OpenEye OEToolkits 2.0.6 C[N+]1(CCCC1)CC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)/C(=N\OC)/c4csc(n4)N)SC2)C(=O)O

IUPAC InChI

InChI=1S/C19H24N6O5S2/c1-25(5-3-4-6-25)7-10-8-31-17-13(16(27)24(17)14(10)18(28)29)22-15(26)12(23-30-2)11-9-32-19(20)21-11/h9,13,17H,3-8H2,1-2H3,(H3-,20,21,22,26,28,29)/p+1/b23-12-/t13-,17-/m1/s1

IUPAC InChI key

HVFLCNVBZFFHBT-ZKDACBOMSA-O
9WT

wwPDB Information

Atom count

57 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-07-20

Last modified at

2018-05-25

Status

Released

Obsoleted

Not Assigned