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BMS 180680

CAT: 0931-T30488-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T30488-02Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
142654-34-0
Target
Others, Antibiotic, Antibacterial
Related Pathways
Others, Microbiology/Virology
Bioactivity
BMS 180680 is a novel catechol-containing monolactam antibacterial active agent, which is the most effective compound against many species of Enterobacteriaceae.
Smiles
C(O/N=C(\C(N[C@H]1[C@@H](C)N(S(=O)(=O)O)C1=O)=O)/C2=CSC(N)=N2)C3=NC4=C(N=C3C(O)=O)C=C(O)C(O)=C4
Molecular Formula
C19H17N7O10S2
Molecular Weight
567.51
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Bms 180680

structure in first source

CAS Number142654-34-0
PubChem CID135666515
IUPAC Name3-[[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3R)-2-methyl-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxymethyl]-6,7-dihydroxyquinoxaline-2-carboxylic acid
Molecular FormulaC19H17N7O10S2
Molecular Weight567.5
XLogP0
Topological Polar Surface Area304
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count16
Rotatable Bond Count8
Heavy Atom Count38
Formal Charge0
Complexity1090
SMILES
C[C@H]1[C@H](C(=O)N1S(=O)(=O)O)NC(=O)/C(=N\OCC2=NC3=CC(=C(C=C3N=C2C(=O)O)O)O)/C4=CSC(=N4)N
InChI
InChI=1S/C19H17N7O10S2/c1-6-13(17(30)26(6)38(33,34)35)24-16(29)14(10-5-37-19(20)23-10)25-36-4-9-15(18(31)32)22-8-3-12(28)11(27)2-7(8)21-9/h2-3,5-6,13,27-28H,4H2,1H3,(H2,20,23)(H,24,29)(H,31,32)(H,33,34,35)/b25-14-/t6-,13+/m0/s1
InChIKey
FAUHVXXXXAHABE-ZOUYLLLXSA-N
Chemical Structure
2D Structure
2D structure of Bms 180680
CAS: 142654-34-0
CID: 135666515
Formula: C19H17N7O10S2
MW: 567.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight567.5
XLogP30
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count16
Rotatable Bond Count8
Exact Mass567.04783211
Monoisotopic Mass567.04783211
Topological Polar Surface Area304 Ų
Heavy Atom Count38
Formal Charge0
Complexity1090
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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