6QR
Summary
| Name: | (2~{S},3~{R},4~{R})-4-(1~{H}-indol-3-ylsulfanyl)-3-methyl-2-[(2~{S},3~{S})-3-oxidanyl-1-oxidanylidene-butan-2-yl]-3,4-dihydro-2~{H}-pyrrole-5-carboxylic acid |
| Formula: | C18 H20 N2 O4 S |
| Formal charge: | 0 |
| Formula weight: | 360.427 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.5 | (2~{S},3~{R},4~{R})-4-(1~{H}-indol-3-ylsulfanyl)-3-methyl-2-[(2~{S},3~{S})-3-oxidanyl-1-oxidanylidene-butan-2-yl]-3,4-dihydro-2~{H}-pyrrole-5-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C18H20N2O4S/c1-9-15(12(8-21)10(2)22)20-16(18(23)24)17(9)25-14-7-19-13-6-4-3-5-11(13)14/h3-10,12,15,17,19,22H,1-2H3,(H,23,24)/t9-,10+,12-,15-,17-/m1/s1 |
| InChIKey | InChI | 1.03 | AXGRCXYYLJVWGE-PQRHUAHCSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H](O)[C@@H](C=O)[C@@H]1N=C([C@H](Sc2c[nH]c3ccccc23)[C@@H]1C)C(O)=O |
| SMILES | CACTVS | 3.385 | C[CH](O)[CH](C=O)[CH]1N=C([CH](Sc2c[nH]c3ccccc23)[CH]1C)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.5 | C[C@H]1[C@H](C(=N[C@H]1[C@H](C=O)[C@H](C)O)C(=O)O)Sc2c[nH]c3c2cccc3 |
| SMILES | OpenEye OEToolkits | 2.0.5 | CC1C(C(=NC1C(C=O)C(C)O)C(=O)O)Sc2c[nH]c3c2cccc3 |
