9F2
Summary
Name: | Ceftriaxone |
Formula: | C18 H18 N8 O7 S3 |
Formal charge: | 0 |
Formula weight: | 554.58 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
OpenEye OEToolkits | 2.0.6 | (7~{R})-7-[[2-(2-azanyl-1,3-thiazol-4-yl)-2-methoxyimino-ethanoyl]amino]-3-[[2-methyl-5,6-bis(oxidanylidene)-1~{H}-1,2,4-triazin-3-yl]sulfanylmethyl]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid |
Chemical Descriptors
Type | Program | Version | Descriptor |
InChI | InChI | 1.03 | InChI=1S/C18H18N8O7S3/c1-25-18(22-12(28)13(29)23-25)36-4-6-3-34-15-9(14(30)26(15)10(6)16(31)32)21-11(27)8(24-33-2)7-5-35-17(19)20-7/h5,9,15H,3-4H2,1-2H3,(H2,19,20)(H,21,27)(H,23,29)(H,31,32)/b24-8+/t9-,15-/m1/s1 |
InChIKey | InChI | 1.03 | VAAUVRVFOQPIGI-TYHRLYECSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CO/N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(O)=O)CSC3=NC(=O)C(=O)NN3C)c4csc(N)n4 |
SMILES | CACTVS | 3.385 | CON=C(C(=O)N[CH]1[CH]2SCC(=C(N2C1=O)C(O)=O)CSC3=NC(=O)C(=O)NN3C)c4csc(N)n4 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CN1C(=NC(=O)C(=O)N1)SCC2=C(N3C([C@@H](C3=O)NC(=O)C(=NOC)c4csc(n4)N)SC2)C(=O)O |
SMILES | OpenEye OEToolkits | 2.0.6 | CN1C(=NC(=O)C(=O)N1)SCC2=C(N3C(C(C3=O)NC(=O)C(=NOC)c4csc(n4)N)SC2)C(=O)O |