6B4
Summary
| Name: | 1-(4-aminobenzyl)-3-(2-{(2R)-2-[2-(methylsulfanyl)phenyl]pyrrolidin-1-yl}-2-oxoethyl)urea |
| Formula: | C21 H26 N4 O2 S |
| Formal charge: | 0 |
| Formula weight: | 398.522 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 1-(4-aminobenzyl)-3-(2-{(2R)-2-[2-(methylsulfanyl)phenyl]pyrrolidin-1-yl}-2-oxoethyl)urea |
| OpenEye OEToolkits | 1.7.6 | 1-[(4-aminophenyl)methyl]-3-[2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxidanylidene-ethyl]urea |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(N2C(c1c(SC)cccc1)CCC2)CNC(=O)NCc3ccc(N)cc3 |
| InChI | InChI | 1.03 | InChI=1S/C21H26N4O2S/c1-28-19-7-3-2-5-17(19)18-6-4-12-25(18)20(26)14-24-21(27)23-13-15-8-10-16(22)11-9-15/h2-3,5,7-11,18H,4,6,12-14,22H2,1H3,(H2,23,24,27)/t18-/m1/s1 |
| InChIKey | InChI | 1.03 | BWOIOAFNMATNEP-GOSISDBHSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CSc1ccccc1[C@H]2CCCN2C(=O)CNC(=O)NCc3ccc(N)cc3 |
| SMILES | CACTVS | 3.370 | CSc1ccccc1[CH]2CCCN2C(=O)CNC(=O)NCc3ccc(N)cc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CSc1ccccc1[C@H]2CCCN2C(=O)CNC(=O)NCc3ccc(cc3)N |
| SMILES | OpenEye OEToolkits | 1.7.6 | CSc1ccccc1C2CCCN2C(=O)CNC(=O)NCc3ccc(cc3)N |
