Structure of PDB 2ex6 Chain A Binding Site BS01 |
|
|
|
| Ligand ID | AIX |
| InChI | InChI=1S/C16H21N3O4S/c1-16(2)12(15(22)23)19-14(24-16)10(8-20)18-13(21)11(17)9-6-4-3-5-7-9/h3-8,10-12,14,19H,17H2,1-2H3,(H,18,21)(H,22,23)/t10-,11-,12+,14-/m1/s1 |
| InChIKey | WHAIWIUXAXKSOT-NRWUCQMLSA-N |
| SMILES | | Software | SMILES |
|---|
| OpenEye OEToolkits 1.5.0 | CC1(C(NC(S1)C(C=O)NC(=O)C(c2ccccc2)N)C(=O)O)C | | ACDLabs 10.04 | O=C(NC(C=O)C1SC(C(N1)C(=O)O)(C)C)C(c2ccccc2)N | | CACTVS 3.341 | CC1(C)S[CH](N[CH]1C(O)=O)[CH](NC(=O)[CH](N)c2ccccc2)C=O | | OpenEye OEToolkits 1.5.0 | CC1([C@@H](N[C@H](S1)[C@@H](C=O)NC(=O)[C@@H](c2ccccc2)N)C(=O)O)C | | CACTVS 3.341 | CC1(C)S[C@@H](N[C@H]1C(O)=O)[C@H](NC(=O)[C@H](N)c2ccccc2)C=O |
|
| Formula | C16 H21 N3 O4 S |
| Name | (2R,4S)-2-[(1R)-1-{[(2R)-2-amino-2-phenylacetyl]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid;
AMPICILLIN (open form) |
| ChEMBL | |
| DrugBank | |
| ZINC | ZINC000016051985
|
| PDB chain | 2ex6 Chain A Residue 501
[Download ligand structure]
[Download structure with residue number starting from 1]
[View ligand structure]
|
|
|
|
|
| Enzyme Commision number |
3.4.16.4: serine-type D-Ala-D-Ala carboxypeptidase.
3.4.21.- |
|
|
|
|
|
