A1CJF
Summary
| Name: | (3S)-3-(4-bromophenyl)-3-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]propanoic acid |
| Formula: | C17 H15 Br N4 O3 |
| Formal charge: | 0 |
| Formula weight: | 403.23 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (3S)-3-(4-bromophenyl)-3-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]propanoic acid |
| OpenEye OEToolkits | 3.1.0.0 | (3~{S})-3-(4-bromophenyl)-3-[(5-methyl-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)carbonylamino]propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | Brc1ccc(cc1)C(CC(=O)O)NC(=O)c1ncnc2[NH]cc(C)c12 |
| InChI | InChI | 1.06 | InChI=1S/C17H15BrN4O3/c1-9-7-19-16-14(9)15(20-8-21-16)17(25)22-12(6-13(23)24)10-2-4-11(18)5-3-10/h2-5,7-8,12H,6H2,1H3,(H,22,25)(H,23,24)(H,19,20,21)/t12-/m0/s1 |
| InChIKey | InChI | 1.06 | VHLIYAPQKKKFFO-LBPRGKRZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1c[nH]c2ncnc(C(=O)N[C@@H](CC(O)=O)c3ccc(Br)cc3)c12 |
| SMILES | CACTVS | 3.385 | Cc1c[nH]c2ncnc(C(=O)N[CH](CC(O)=O)c3ccc(Br)cc3)c12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | Cc1c[nH]c2c1c(ncn2)C(=O)N[C@@H](CC(=O)O)c3ccc(cc3)Br |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | Cc1c[nH]c2c1c(ncn2)C(=O)NC(CC(=O)O)c3ccc(cc3)Br |
