MC-02479   Click here for help

GtoPdb Ligand ID: 11033

Synonyms: MC 02479 | MC02479 | RWJ 54428 | RWJ-54428
Compound class: Synthetic organic
Comment: MC-02479 (RWJ-54428) is a cephalosporin antibiotic with Gram-positive activity [1,3].
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 10
Hydrogen bond donors 5
Rotatable bonds 11
Topological polar surface area 301.26
Molecular weight 601.01
XLogP -1.72
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES NCCSCc1cnccc1SC1=C(C(=O)O)N2C(SC1)C(C2=O)NC(=O)C(=NO)c1nc(sc1Cl)N
Isomeric SMILES NCCSCc1cnccc1SC1=C(C(=O)O)N2C(SC1)C(C2=O)NC(=O)C(=NO)c1nc(sc1Cl)N
InChI InChI=1S/C20H20ClN7O5S4/c21-15-11(26-20(23)37-15)12(27-33)16(29)25-13-17(30)28-14(19(31)32)10(7-35-18(13)28)36-9-1-3-24-5-8(9)6-34-4-2-22/h1,3,5,13,18,33H,2,4,6-7,22H2,(H2,23,26)(H,25,29)(H,31,32)
InChI Key LTUWUNMGTLOPNC-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[3-(2-aminoethylsulfanylmethyl)pyridin-4-yl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Synonyms Click here for help
MC 02479 | MC02479 | RWJ 54428 | RWJ-54428
Database Links Click here for help
Specialist databases
Antibiotic DB Antibiotic DB Database logo 353, 344, 442
Other databases
CAS Registry No. 189448-35-9 (source: PubChem)
GtoPdb PubChem SID 405560474
PubChem CID 53435991
Search Google for chemical match using the InChIKey LTUWUNMGTLOPNC-UHFFFAOYSA-N
Search Google for chemicals with the same backbone LTUWUNMGTLOPNC
Search UniChem for chemical match using the InChIKey LTUWUNMGTLOPNC-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone LTUWUNMGTLOPNC