Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

Explore the latest updates on our new PDBe-KB ligand pages, now with PDBeChem functionality and many more features.

1W8 : Summary

Code

1W8

One-letter code

X

Molecule name

Ceftaroline

Systematic names

ProgramVersionName
ACDLabs 12.01 4-(2-{[(6R,7R)-7-{[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(ethoxyimino)acetyl]amino}-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]sulfanyl}-1,3-thiazol-4-yl)-1-methylpyridinium
OpenEye OEToolkits 1.9.2 (6R,7R)-7-[[(2Z)-2-(5-azanyl-1,2,4-thiadiazol-3-yl)-2-ethoxyimino-ethanoyl]amino]-3-[[4-(1-methylpyridin-1-ium-4-yl)-1,3-thiazol-2-yl]sulfanyl]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Formula

C22 H21 N8 O5 S4

Formal charge

1

Molecular weight

605.713 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C=4N5C(=O)C(NC(=O)C(=N\OCC)/c1nc(sn1)N)C5SCC=4Sc3nc(c2cc[n+](cc2)C)cs3
SMILES CACTVS 3.385 CCON=C(C(=O)N[CH]1[CH]2SCC(=C(N2C1=O)C(O)=O)Sc3scc(n3)c4cc[n+](C)cc4)c5nsc(N)n5
SMILES OpenEye OEToolkits 1.9.2 CCON=C(c1nc(sn1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)Sc4nc(cs4)c5cc[n+](cc5)C)C(=O)O
Canonical SMILES CACTVS 3.385 CCO\N=C(C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(O)=O)Sc3scc(n3)c4cc[n+](C)cc4)\c5nsc(N)n5
Canonical SMILES OpenEye OEToolkits 1.9.2 CCO/N=C(/c1nc(sn1)N)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)Sc4nc(cs4)c5cc[n+](cc5)C)C(=O)O

IUPAC InChI

InChI=1S/C22H20N8O5S4/c1-3-35-27-13(16-26-21(23)39-28-16)17(31)25-14-18(32)30-15(20(33)34)12(9-36-19(14)30)38-22-24-11(8-37-22)10-4-6-29(2)7-5-10/h4-8,14,19H,3,9H2,1-2H3,(H3-,23,25,26,28,31,33,34)/p+1/b27-13-/t14-,19-/m1/s1

IUPAC InChI key

RGFBRLNVZCCMSV-BIRGHMBHSA-O
1W8

wwPDB Information

Atom count

60 (39 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-12-13

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned