6AE
Summary
| Name: | 4-[(4-{[(2R,3R)-3-hydroxybutan-2-yl]amino}pyrimidin-2-yl)amino]benzene-1-sulfonamide |
| Formula: | C14 H19 N5 O3 S |
| Formal charge: | 0 |
| Formula weight: | 337.397 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4-[(4-{[(2R,3R)-3-hydroxybutan-2-yl]amino}pyrimidin-2-yl)amino]benzene-1-sulfonamide |
| OpenEye OEToolkits | 2.0.4 | 4-[[4-[[(2~{R},3~{R})-3-oxidanylbutan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c2(S(N)(=O)=O)ccc(Nc1nc(ccn1)NC(C(C)O)C)cc2 |
| InChI | InChI | 1.03 | InChI=1S/C14H19N5O3S/c1-9(10(2)20)17-13-7-8-16-14(19-13)18-11-3-5-12(6-4-11)23(15,21)22/h3-10,20H,1-2H3,(H2,15,21,22)(H2,16,17,18,19)/t9-,10-/m1/s1 |
| InChIKey | InChI | 1.03 | BOQCFLZSDDGZTL-NXEZZACHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H](O)[C@@H](C)Nc1ccnc(Nc2ccc(cc2)[S](N)(=O)=O)n1 |
| SMILES | CACTVS | 3.385 | C[CH](O)[CH](C)Nc1ccnc(Nc2ccc(cc2)[S](N)(=O)=O)n1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | C[C@H]([C@@H](C)O)Nc1ccnc(n1)Nc2ccc(cc2)S(=O)(=O)N |
| SMILES | OpenEye OEToolkits | 2.0.4 | CC(C(C)O)Nc1ccnc(n1)Nc2ccc(cc2)S(=O)(=O)N |
