E-0702   Click here for help

GtoPdb Ligand ID: 11056

Compound class: Synthetic organic
Comment: E-0702 is a cephalosporin derivative with antibacterial activity against clinical isolates of Gram-positive and Gram-negative bacteria, including the Pseudomonas group [1]. Note that we show the salt stripped structure, but strictly E-0702 is the sodium salt (PubChem CID: 5748775) and any bioactivity data likely relates to this salt form.
2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 13
Hydrogen bond donors 7
Rotatable bonds 13
Topological polar surface area 338.21
Molecular weight 725.08
XLogP 1.47
No. Lipinski's rules broken 3
SMILES / InChI / InChIKey
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Canonical SMILES Oc1ccc(cc1)C(C(=O)NC1C(=O)N2C1SCC(=C2C(=O)O)CSc1nnnn1CC(=O)O)NC(=O)c1coc2c(c1=O)cc(c(c2)O)O
Isomeric SMILES Oc1ccc(cc1)C(C(=O)NC1C(=O)N2C1SCC(=C2C(=O)O)CSc1nnnn1CC(=O)O)NC(=O)c1coc2c(c1=O)cc(c(c2)O)O
InChI InChI=1S/C29H23N7O12S2/c37-13-3-1-11(2-4-13)20(30-24(43)15-8-48-18-6-17(39)16(38)5-14(18)23(15)42)25(44)31-21-26(45)36-22(28(46)47)12(9-49-27(21)36)10-50-29-32-33-34-35(29)7-19(40)41/h1-6,8,20-21,27,37-39H,7,9-10H2,(H,30,43)(H,31,44)(H,40,41)(H,46,47)
InChI Key IZPIFKHYHHWRMA-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[2-[(6,7-dihydroxy-4-oxochromene-3-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Database Links Click here for help
Specialist databases
Antibiotic DB Antibiotic DB Database logo 1083
Other databases
CAS Registry No. 77768-46-8 (source: Scifinder)
GtoPdb PubChem SID 405560497
PubChem CID 5748776
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