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AIC : Summary
Code 
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AIC
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One-letter code
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X
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Molecule name
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(2S,5R,6R)-6-{[(2R)-2-AMINO-2-PHENYLETHANOYL]AMINO}-3,3-DIMETHYL-7-OXO-4-THIA-1-AZABICYCLO[3.2.0]HEPTANE-2-CARBOXYLIC
ACID
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Synonyms
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AMPICILLIN
D(-)-ALPHA-AMINOBENZYLPENICILLIN
6-[D(-)-ALPHA-AMINOPHENYLLACETAMIDO]PENICILLANIC ACID
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Systematic names
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Formula
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C16 H19 N3 O4 S
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Formal charge
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0
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Molecular weight
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349.405 Da
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SMILES
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| Type | Program | Version | Descriptor |
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SMILES
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ACDLabs |
10.04 |
O=C(O)C2N3C(=O)C(NC(=O)C(c1ccccc1)N)C3SC2(C)C |
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SMILES
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CACTVS |
3.341 |
CC1(C)S[CH]2[CH](NC(=O)[CH](N)c3ccccc3)C(=O)N2[CH]1C(O)=O |
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SMILES
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OpenEye OEToolkits |
1.5.0 |
CC1(C(N2C(S1)C(C2=O)NC(=O)C(c3ccccc3)N)C(=O)O)C |
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Canonical SMILES
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CACTVS |
3.341 |
CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(O)=O |
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Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](c3ccccc3)N)C(=O)O)C |
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IUPAC InChI | InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1 |
IUPAC InChI key | AVKUERGKIZMTKX-NJBDSQKTSA-N |
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wwPDB Information |
Atom count
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43 (24 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2001-02-17
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Last modified at
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2020-06-17
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Status
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Released
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Obsoleted
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Not Assigned
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Protein Data Bank 
