24Z
Summary
| Name: | 4-({4-carbamoyl-2-nitro-5-[(pyridin-3-ylmethyl)amino]phenyl}amino)butanoic acid |
| Formula: | C17 H19 N5 O5 |
| Formal charge: | 0 |
| Formula weight: | 373.363 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4-({4-carbamoyl-2-nitro-5-[(pyridin-3-ylmethyl)amino]phenyl}amino)butanoic acid |
| OpenEye OEToolkits | 1.7.2 | 4-[[4-aminocarbonyl-2-nitro-5-(pyridin-3-ylmethylamino)phenyl]amino]butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)CCCNc2cc(NCc1cccnc1)c(C(=O)N)cc2[N+]([O-])=O |
| SMILES_CANONICAL | CACTVS | 3.370 | NC(=O)c1cc(c(NCCCC(O)=O)cc1NCc2cccnc2)[N+]([O-])=O |
| SMILES | CACTVS | 3.370 | NC(=O)c1cc(c(NCCCC(O)=O)cc1NCc2cccnc2)[N+]([O-])=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | c1cc(cnc1)CNc2cc(c(cc2C(=O)N)[N+](=O)[O-])NCCCC(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.2 | c1cc(cnc1)CNc2cc(c(cc2C(=O)N)[N+](=O)[O-])NCCCC(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C17H19N5O5/c18-17(25)12-7-15(22(26)27)14(20-6-2-4-16(23)24)8-13(12)21-10-11-3-1-5-19-9-11/h1,3,5,7-9,20-21H,2,4,6,10H2,(H2,18,25)(H,23,24) |
| InChIKey | InChI | 1.03 | UOLGTPNXRYIVCE-UHFFFAOYSA-N |
