CE4
Summary
Name: | (2R)-2-[(R)-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}(carboxy)methyl]-5-methylidene-5,6-dihydro -2H-1,3-thiazine-4-carboxylic acid |
Synonyms: | cefotaxime, hydrolyzed, C3'-cleaved, open, unbound form |
Formula: | C14 H15 N5 O6 S2 |
Formal charge: | 0 |
Formula weight: | 413.429 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 12.01 | (2R)-2-[(R)-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}(carboxy)methyl]-5-methylidene-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid |
OpenEye OEToolkits | 2.0.6 | (2~{R})-2-[(1~{R})-1-[[(2~{Z})-2-(2-azanyl-1,3-thiazol-4-yl)-2-methoxyimino-ethanoyl]amino]-2-oxidanyl-2-oxidanylidene-ethyl]-5-methylidene-2~{H}-1,3-thiazine-4-carboxylic acid |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | C=C2/C(C(O)=O)=NC(C(C(O)=O)NC(/C(c1csc(n1)N)=N\OC)=O)SC2 |
InChI | InChI | 1.03 | InChI=1S/C14H15N5O6S2/c1-5-3-26-11(18-7(5)12(21)22)9(13(23)24)17-10(20)8(19-25-2)6-4-27-14(15)16-6/h4,9,11H,1,3H2,2H3,(H2,15,16)(H,17,20)(H,21,22)(H,23,24)/b19-8-/t9-,11+/m0/s1 |
InChIKey | InChI | 1.03 | ZRDXEERHKBZJMY-KTFFUYHOSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CO\N=C(/C(=O)N[C@@H]([C@H]1SCC(=C)C(=N1)C(O)=O)C(O)=O)c2csc(N)n2 |
SMILES | CACTVS | 3.385 | CON=C(C(=O)N[CH]([CH]1SCC(=C)C(=N1)C(O)=O)C(O)=O)c2csc(N)n2 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CO/N=C(/c1csc(n1)N)\C(=O)N[C@@H]([C@@H]2N=C(C(=C)CS2)C(=O)O)C(=O)O |
SMILES | OpenEye OEToolkits | 2.0.6 | CON=C(c1csc(n1)N)C(=O)NC(C2N=C(C(=C)CS2)C(=O)O)C(=O)O |