Chemical Components in the PDB

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CB9 : Summary

Code

CB9

One-letter code

X

Molecule name

(2R,4S)-2-[(1R)-1-{[(2S)-2-carboxy-2-phenylacetyl]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid

Synonyms

Bound form of Carbenicillin

Systematic names

ProgramVersionName
ACDLabs 12.01 (2R,4S)-2-[(1R)-1-{[(2S)-2-carboxy-2-phenylacetyl]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
OpenEye OEToolkits 1.7.6 (2R,4S)-5,5-dimethyl-2-[(1R)-2-oxidanylidene-1-[[(2S)-3-oxidanyl-3-oxidanylidene-2-phenyl-propanoyl]amino]ethyl]-1,3-thiazolidine-4-carboxylic acid

Formula

C17 H20 N2 O6 S

Formal charge

0

Molecular weight

380.416 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NC(C=O)C1SC(C(N1)C(=O)O)(C)C)C(c2ccccc2)C(=O)O
SMILES CACTVS 3.370 CC1(C)S[CH](N[CH]1C(O)=O)[CH](NC(=O)[CH](C(O)=O)c2ccccc2)C=O
SMILES OpenEye OEToolkits 1.7.6 CC1(C(NC(S1)C(C=O)NC(=O)C(c2ccccc2)C(=O)O)C(=O)O)C
Canonical SMILES CACTVS 3.370 CC1(C)S[C@@H](N[C@H]1C(O)=O)[C@H](NC(=O)[C@@H](C(O)=O)c2ccccc2)C=O
Canonical SMILES OpenEye OEToolkits 1.7.6 CC1([C@@H](N[C@H](S1)[C@@H](C=O)NC(=O)[C@H](c2ccccc2)C(=O)O)C(=O)O)C

IUPAC InChI

InChI=1S/C17H20N2O6S/c1-17(2)12(16(24)25)19-14(26-17)10(8-20)18-13(21)11(15(22)23)9-6-4-3-5-7-9/h3-8,10-12,14,19H,1-2H3,(H,18,21)(H,22,23)(H,24,25)/t10-,11+,12+,14-/m1/s1

IUPAC InChI key

YABPSSAFCROUQF-OWTLIXCDSA-N
CB9

wwPDB Information

Atom count

46 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-10-12

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned