Chemical Components in the PDB

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CXU : Summary

Code

CXU

One-letter code

X

Molecule name

CLOXACILLIN (OPEN FORM)

Synonyms

(2R,4S)-2-[(1R)-1-({[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbonyl}amino)-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (2R,4S)-2-[(1R)-1-({[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbonyl}amino)-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
OpenEye OEToolkits 1.7.2 (2R,4S)-2-[(1R)-1-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbonylamino]-2-oxidanylidene-ethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid

Formula

C19 H20 Cl N3 O5 S

Formal charge

0

Molecular weight

437.897 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NC(C=O)C1SC(C(N1)C(=O)O)(C)C)c3c(onc3c2ccccc2Cl)C
SMILES CACTVS 3.370 Cc1onc(c2ccccc2Cl)c1C(=O)N[CH](C=O)[CH]3N[CH](C(O)=O)C(C)(C)S3
SMILES OpenEye OEToolkits 1.7.2 Cc1c(c(no1)c2ccccc2Cl)C(=O)NC(C=O)C3NC(C(S3)(C)C)C(=O)O
Canonical SMILES CACTVS 3.370 Cc1onc(c2ccccc2Cl)c1C(=O)N[C@H](C=O)[C@@H]3N[C@@H](C(O)=O)C(C)(C)S3
Canonical SMILES OpenEye OEToolkits 1.7.2 Cc1c(c(no1)c2ccccc2Cl)C(=O)N[C@H](C=O)[C@@H]3N[C@H](C(S3)(C)C)C(=O)O

IUPAC InChI

InChI=1S/C19H20ClN3O5S/c1-9-13(14(23-28-9)10-6-4-5-7-11(10)20)16(25)21-12(8-24)17-22-15(18(26)27)19(2,3)29-17/h4-8,12,15,17,22H,1-3H3,(H,21,25)(H,26,27)/t12-,15+,17-/m1/s1

IUPAC InChI key

DMRXQBXKFQMOBD-ISTRZQFTSA-N
CXU

wwPDB Information

Atom count

49 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAD

Is modified

No

Standard parent

Not Assigned

Defined at

2011-08-16

Last modified at

2011-08-19

Status

Released

Obsoleted

Not Assigned