ChemComp-XT8: (2R,4S)-2-[(1R)-1-{[(2R)-2-carboxy-2-(thiophen-3-yl)acetyl]amino}...

Basic information

• Entry: Database: PDB chemical components / ID: XT8
• Name: Name: (2R,4S)-2-[(1R)-1-{[(2R)-2-carboxy-2-(thiophen-3-yl)acetyl]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid; Synonyms: ticarcillin

Chemical information

Composition

Formula: C₁₅H₁₈N₂O₆S₂ / Number of atoms: 43 / Formula weight: 386.443 / Formal charge: 0

Others

6un3

Type: non-polymer / PDB classification: HETAIN / Three letter code: XT8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6UN3

History

Create component	Oct 15, 2019
Initial release	Oct 30, 2019
Modify synonyms	Mar 1, 2021

• External links: UniChem / ChemSpider / Wikipedia search / Google search

Details

SMILES

• ACDLabs 12.01: C(=O)C(NC(C(c1cscc1)C(O)=O)=O)C2SC(C(C(O)=O)N2)(C)C
• CACTVS 3.385: CC1(C)S[CH](N[CH]1C(O)=O)[CH](NC(=O)[CH](C(O)=O)c2cscc2)C=O
• OpenEye OEToolkits 2.0.7: CC1(C(NC(S1)C(C=O)NC(=O)C(c2ccsc2)C(=O)O)C(=O)O)C

SMILES CANONICAL

• CACTVS 3.385: CC1(C)S[C@@H](N[C@H]1C(O)=O)[C@H](NC(=O)[C@H](C(O)=O)c2cscc2)C=O
• OpenEye OEToolkits 2.0.7: CC1([C@@H](N[C@H](S1)[C@@H](C=O)NC(=O)[C@@H](c2ccsc2)C(=O)O)C(=O)O)C

InChI

• InChI 1.03: InChI=1S/C15H18N2O6S2/c1-15(2)10(14(22)23)17-12(25-15)8(5-18)16-11(19)9(13(20)21)7-3-4-24-6-7/h3-6,8-10,12,17H,1-2H3,(H,16,19)(H,20,21)(H,22,23)/t8-,9-,10+,12-/m1/s1

InChIKey

• InChI 1.03: GQZADNJRZOHJDT-MWGHHZFTSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: (2R,4S)-2-[(1R)-1-{[(2R)-2-carboxy-2-(thiophen-3-yl)acetyl]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
• OpenEye OEToolkits 2.0.7: (2~{R},4~{S})-5,5-dimethyl-2-[(1~{R})-2-oxidanylidene-1-[[(2~{R})-3-oxidanyl-3-oxidanylidene-2-thiophen-3-yl-propanoyl]amino]ethyl]-1,3-thiazolidine-4-carboxylic acid

PDB entries

Showing all 1 items

PDB-6un3:
Crystal structure of Pseudomonas aeruginosa PBP3 in complex with ticarcillin