NZV
Summary
| Name: | ceftriaxone, bound form |
| Formula: | C18 H20 N8 O8 S3 |
| Formal charge: | 0 |
| Formula weight: | 572.595 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-{[(2-methyl-5,6-dioxo-1,2,5,6-tetrahydro-1,2,4-triazin-3-yl)sulfanyl]methyl}-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid |
| OpenEye OEToolkits | 2.0.7 | (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-[[2-methyl-5,6-bis(oxidanylidene)-1~{H}-1,2,4-triazin-3-yl]sulfanylmethyl]-3,6-dihydro-2~{H}-1,3-thiazine-4-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(/C(c1csc(N)n1)=N\OC)NC(C(O)=O)C2SCC(=C(N2)C(O)=O)CSC=3N(NC(C(N=3)=O)=O)C |
| InChI | InChI | 1.03 | InChI=1S/C18H20N8O8S3/c1-26-18(23-12(28)13(29)24-26)37-4-6-3-35-14(22-8(6)15(30)31)10(16(32)33)21-11(27)9(25-34-2)7-5-36-17(19)20-7/h5,10,14,22H,3-4H2,1-2H3,(H2,19,20)(H,21,27)(H,24,29)(H,30,31)(H,32,33)/b25-9-/t10-,14+/m0/s1 |
| InChIKey | InChI | 1.03 | DQDUICUGMZVNPK-KQSJCSLWSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CO\N=C(/C(=O)N[C@@H]([C@@H]1NC(=C(CS1)CSC2=NC(=O)C(=O)NN2C)C(O)=O)C(O)=O)c3csc(N)n3 |
| SMILES | CACTVS | 3.385 | CON=C(C(=O)N[CH]([CH]1NC(=C(CS1)CSC2=NC(=O)C(=O)NN2C)C(O)=O)C(O)=O)c3csc(N)n3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CN1C(=NC(=O)C(=O)N1)SCC2=C(N[C@H](SC2)[C@@H](C(=O)O)NC(=O)/C(=N\OC)/c3csc(n3)N)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CN1C(=NC(=O)C(=O)N1)SCC2=C(NC(SC2)C(C(=O)O)NC(=O)C(=NOC)c3csc(n3)N)C(=O)O |
