IP1
Summary
Name: | ISOPENICILLIN N |
Formula: | C14 H21 N3 O6 S |
Formal charge: | 0 |
Formula weight: | 359.398 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 10.04 | (2S,5R,6R)-6-{[(5S)-5-amino-5-carboxypentanoyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid |
OpenEye OEToolkits | 1.5.0 | (2S,5R,6R)-6-[[(5S)-5-amino-6-hydroxy-6-oxo-hexanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 10.04 | O=C(O)C1N2C(=O)C(NC(=O)CCCC(C(=O)O)N)C2SC1(C)C |
SMILES_CANONICAL | CACTVS | 3.341 | CC1(C)S[C@@H]2[C@H](NC(=O)CCC[C@H](N)C(O)=O)C(=O)N2[C@H]1C(O)=O |
SMILES | CACTVS | 3.341 | CC1(C)S[CH]2[CH](NC(=O)CCC[CH](N)C(O)=O)C(=O)N2[CH]1C(O)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)CCC[C@@H](C(=O)O)N)C(=O)O)C |
SMILES | OpenEye OEToolkits | 1.5.0 | CC1(C(N2C(S1)C(C2=O)NC(=O)CCCC(C(=O)O)N)C(=O)O)C |
InChI | InChI | 1.03 | InChI=1S/C14H21N3O6S/c1-14(2)9(13(22)23)17-10(19)8(11(17)24-14)16-7(18)5-3-4-6(15)12(20)21/h6,8-9,11H,3-5,15H2,1-2H3,(H,16,18)(H,20,21)(H,22,23)/t6-,8+,9-,11+/m0/s1 |
InChIKey | InChI | 1.03 | MIFYHUACUWQUKT-GTQWGBSQSA-N |