| CAS Number | 9073-60-3 |
| Catalog Number | AG00GRR6(AGN-PC-0VR1KF) |
| Chemical Name | Beta-Lactamase |
| EC Number | 232-970-8 |
| IUPAC Name | (6R,7R)-3-[(3-carboxy-4-nitrophenyl)sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid |
| InChI | InChI=1S/C21H17N3O8S3/c25-15(7-11-2-1-5-33-11)22-16-18(26)23-17(21(29)30)10(9-35-19(16)23)8-34-12-3-4-14(24(31)32)13(6-12)20(27)28/h1-6,16,19H,7-9H2,(H,22,25)(H,27,28)(H,29,30)/t16-,19-/m1/s1 |
| InChI Key | PFVWVVUSAORMBB-VQIMIIECSA-N |
| MDL Number | MFCD00131819 |
| Molecular Formula | C21H17N3O8S3 |
| Molecular Weight | 535.5700 |
| SMILES | C1C(=C(N2C(S1)C(C2=O)NC(=O)CC3=CC=CS3)C(=O)O)CSC4=CC(=C(C=C4)[N+](=O)[O-])C(=O)O |
| Synonyms | CENTA,
CENTA,
80072-86-2,
AC1L32ME,
CHEMBL1650032,
SCHEMBL10876201,
DTXSID40230061,
CENTA(TM) BETA-LACTAMASE SUBSTRATE,
(6r,7r)-3-[(3-carboxy-4-nitrophenyl)sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0] oct-2-ene-2-carboxylic acid,
(6R,7R)-3-[(3-carboxy-4-nitrophenyl)sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,
(7R)-3-[(3-Carboxy-4-nitrophenyl)thiomethyl]-7-(2-thienylacetylamino)cepham-3-ene-4-carboxylic acid,
5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 3-(((3-carboxy-4-nitrophenyl)thio)methyl)-8-oxo-7-((2-thienylacetyl)amino)-, (6R-trans)-,
9073-60-3,
CID133358,
|
| Complexity | 955 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 2 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 535.018g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 35 |
| Hydrogen Bond Acceptor Count | 11 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 535.56g/mol |
| Monoisotopic Mass | 535.018g/mol |
| Rotatable Bond Count | 8 |
| Topological Polar Surface Area | 249A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.9 |
GHS Hazard and Precautionary Statements
| Symbol: |  |
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Hazard Class
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\N
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Hazard statements
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H317-H334
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Packing Group
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\N
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Precautionary statements
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P261-P280-P342+P311
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UN Code
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\N
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Certificate of Analysis
Lot Number