SXI
Summary
| Name: | (3S,4aS,6S,8aR)-6-[3-chloro-2-(1H-tetrazol-5-yl)phenoxy]decahydroisoquinoline-3-carboxylic acid |
| Formula: | C17 H20 Cl N5 O3 |
| Formal charge: | 0 |
| Formula weight: | 377.825 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3S,4aS,6S,8aR)-6-[3-chloro-2-(1H-tetrazol-5-yl)phenoxy]decahydroisoquinoline-3-carboxylic acid |
| OpenEye OEToolkits | 1.7.6 | (3S,4aS,6S,8aR)-6-[3-chloranyl-2-(1H-1,2,3,4-tetrazol-5-yl)phenoxy]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C4NCC3C(CC(Oc1c(c(Cl)ccc1)c2nnnn2)CC3)C4 |
| InChI | InChI | 1.03 | InChI=1S/C17H20ClN5O3/c18-12-2-1-3-14(15(12)16-20-22-23-21-16)26-11-5-4-9-8-19-13(17(24)25)7-10(9)6-11/h1-3,9-11,13,19H,4-8H2,(H,24,25)(H,20,21,22,23)/t9-,10+,11-,13-/m0/s1 |
| InChIKey | InChI | 1.03 | LAKQPSQCICNZII-NOHGZBONSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)[C@@H]1C[C@H]2C[C@H](CC[C@H]2CN1)Oc3cccc(Cl)c3c4[nH]nnn4 |
| SMILES | CACTVS | 3.385 | OC(=O)[CH]1C[CH]2C[CH](CC[CH]2CN1)Oc3cccc(Cl)c3c4[nH]nnn4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1cc(c(c(c1)Cl)c2[nH]nnn2)O[C@H]3CC[C@H]4CN[C@@H](C[C@H]4C3)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1cc(c(c(c1)Cl)c2[nH]nnn2)OC3CCC4CNC(CC4C3)C(=O)O |
