JQI
Summary
| Name: | [(1R)-1-[[(2S)-6-azanyl-2-[[(2S)-6-azanyl-2-[2-[3-(4-carbamimidamido-3-oxidanylidene-pentyl)phenyl]ethanoylamino]hexanoyl]amino]hexanoyl]amino]-3-methyl-butyl]boronic acid |
| Synonyms: | (2R,3S,4R,5R,6R)-6-((1R,2R,3S,4R,6S)-4,6-DIAMINO-2,3-DIHYDROXYCYCLOHEXYLOXY)-5-AMINO-2-(AMINOMETHYL)-TETRAHYDRO-2H-PYRA
N-3,4-DIOL NEOMYCIN A; NEAMINE; (1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl 2,6-diamino-2,6-dideoxy-alpha-D-glucoside; (1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl 2,6-diamino-2,6-dideoxy-D-glucoside; (1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl 2,6-diamino-2,6-dideoxy-glucoside |
| Formula: | C31 H55 B N8 O6 |
| Formal charge: | 0 |
| Formula weight: | 646.629 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | [(1~{R})-1-[[(2~{S})-6-azanyl-2-[[(2~{S})-6-azanyl-2-[2-[3-(4-carbamimidamido-3-oxidanylidene-pentyl)phenyl]ethanoylamino]hexanoyl]amino]hexanoyl]amino]-3-methyl-butyl]boronic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C31H55BN8O6/c1-20(2)17-27(32(45)46)40-30(44)25(12-5-7-16-34)39-29(43)24(11-4-6-15-33)38-28(42)19-23-10-8-9-22(18-23)13-14-26(41)21(3)37-31(35)36/h8-10,18,20-21,24-25,27,45-46H,4-7,11-17,19,33-34H2,1-3H3,(H,38,42)(H,39,43)(H,40,44)(H4,35,36,37)/t21?,24-,25-,27-/m0/s1 |
| InChIKey | InChI | 1.06 | CMFRRGVPVDGVRV-QUCWNPHKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)Cc1cccc(CCC(=O)C(C)NC(N)=N)c1)B(O)O |
| SMILES | CACTVS | 3.385 | CC(C)C[CH](NC(=O)[CH](CCCCN)NC(=O)[CH](CCCCN)NC(=O)Cc1cccc(CCC(=O)C(C)NC(N)=N)c1)B(O)O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | B([C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)Cc1cccc(c1)CCC(=O)C(C)NC(=N)N)(O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | B(C(CC(C)C)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)Cc1cccc(c1)CCC(=O)C(C)NC(=N)N)(O)O |
