PRD_000249
Summary
| Name: | N~1~-(3-aminobenzyl)-N~2~-[(2R)-2-(hydroxycarbamoyl)-4-methylpentanoyl]-L-aspartamide |
| Synonyms: | HONH-iBM-Asn-NHBn(m-NH2) |
| Formula: | C18 H27 N5 O5 |
| Formal charge: | 0 |
| Fomular weight: | 393.437 |
| Component type: | peptide-like |
| Polymer sequences: | HMI, ASN, DBP |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | single molecule |
| Families: | FAM_000122 |
| Program | Version | Name |
| ACDLabs | 10.04 | N~1~-(3-aminobenzyl)-N~2~-[(2R)-2-(hydroxycarbamoyl)-4-methylpentanoyl]-L-aspartamide |
| OpenEye OEToolkits | 1.6.1 | (2S)-N-[(2S)-4-amino-1-[(3-aminophenyl)methylamino]-1,4-dioxo-butan-2-yl]-N'-hydroxy-2-(2-methylpropyl)propanediamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(NO)C(C(=O)NC(C(=O)NCc1cc(N)ccc1)CC(=O)N)CC(C)C |
| SMILES_CANONICAL | CACTVS | 3.352 | CC(C)C[C@@H](C(=O)NO)C(=O)N[C@H](CC(N)=O)C(=O)NCc1cccc(N)c1 |
| SMILES | CACTVS | 3.352 | CC(C)C[CH](C(=O)NO)C(=O)N[CH](CC(N)=O)C(=O)NCc1cccc(N)c1 |
| InChI | InChI | 1.03 | InChI=1S/C18H27N5O5/c1-10(2)6-13(17(26)23-28)16(25)22-14(8-15(20)24)18(27)21-9-11-4-3-5-12(19)7-11/h3-5,7,10,13-14,28H,6,8-9,19H2,1-2H3,(H2,20,24)(H,21,27)(H,22,25)(H,23,26)/t13-,14-/m0/s1 |
| InChIKey | InChI | 1.03 | LYVDOPZAZLWTSE-KBPBESRZSA-N |
