7PJ
[(2-amino-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]acetic acid
| Created: | 2016-11-28 |
| Last modified: | 2017-12-06 |
Find Related PDB Entry |
|---|
Find related ligands: |
|---|
Chemical Details | |
|---|---|
| Formal Charge | 0 |
| Atom Count | 23 |
| Chiral Atom Count | 0 |
| Bond Count | 24 |
| Aromatic Bond Count | 5 |
Chemical Component Summary | |
|---|---|
| Name | [(2-amino-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]acetic acid |
| Systematic Name (OpenEye OEToolkits) | 2-[(2-azanyl-6-oxidanylidene-1,9-dihydropurin-8-yl)sulfanyl]ethanoic acid |
| Formula | C7 H7 N5 O3 S |
| Molecular Weight | 241.227 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
|---|---|---|---|
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c21c(nc(n1)SCC(O)=O)N=C(N)NC2=O |
| SMILES | CACTVS | 3.385 | NC1=Nc2[nH]c(SCC(O)=O)nc2C(=O)N1 |
| SMILES | OpenEye OEToolkits | 2.0.6 | C(C(=O)O)Sc1[nH]c2c(n1)C(=O)NC(=N2)N |
| Canonical SMILES | CACTVS | 3.385 | NC1=Nc2[nH]c(SCC(O)=O)nc2C(=O)N1 |
| Canonical SMILES | OpenEye OEToolkits | 2.0.6 | C(C(=O)O)Sc1[nH]c2c(n1)C(=O)NC(=N2)N |
| InChI | InChI | 1.03 | InChI=1S/C7H7N5O3S/c8-6-10-4-3(5(15)12-6)9-7(11-4)16-1-2(13)14/h1H2,(H,13,14)(H4,8,9,10,11,12,15) |
| InChIKey | InChI | 1.03 | XIPJLLJJHOEGQG-UHFFFAOYSA-N |
Related Resource References
| Resource Name | Reference |
|---|---|
| PubChem | 135567305, 131839632 |
