XES
Summary
| Name: | {(1R,2R)-2-[4-(1H-tetrazol-5-yl)benzene-1-carbonyl]cyclopentyl}propanedioic acid |
| Formula: | C16 H16 N4 O5 |
| Formal charge: | 0 |
| Formula weight: | 344.322 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | {(1R,2R)-2-[4-(1H-tetrazol-5-yl)benzene-1-carbonyl]cyclopentyl}propanedioic acid |
| OpenEye OEToolkits | 2.0.7 | 2-[(1~{R},2~{R})-2-[4-(1~{H}-1,2,3,4-tetrazol-5-yl)phenyl]carbonylcyclopentyl]propanedioic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C(C1CCCC1C(C(O)=O)C(O)=O)(c2ccc(cc2)c3nnnn3)=O |
| InChI | InChI | 1.03 | InChI=1S/C16H16N4O5/c21-13(8-4-6-9(7-5-8)14-17-19-20-18-14)11-3-1-2-10(11)12(15(22)23)16(24)25/h4-7,10-12H,1-3H2,(H,22,23)(H,24,25)(H,17,18,19,20)/t10-,11-/m1/s1 |
| InChIKey | InChI | 1.03 | DFKZAFCIROLDRJ-GHMZBOCLSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)C([C@@H]1CCC[C@H]1C(=O)c2ccc(cc2)c3[nH]nnn3)C(O)=O |
| SMILES | CACTVS | 3.385 | OC(=O)C([CH]1CCC[CH]1C(=O)c2ccc(cc2)c3[nH]nnn3)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1c2[nH]nnn2)C(=O)[C@@H]3CCC[C@H]3C(C(=O)O)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1c2[nH]nnn2)C(=O)C3CCCC3C(C(=O)O)C(=O)O |
