J0J
Summary
| Name: | D-alanyl-N-[(2S,6R)-6-amino-6-carboxy-1-{[(1R)-1-carboxyethyl]amino}-1-oxohexan-2-yl]-D-glutamine |
| Formula: | C18 H31 N5 O9 |
| Formal charge: | 0 |
| Formula weight: | 461.467 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | D-alanyl-N-[(2S,6R)-6-amino-6-carboxy-1-{[(1R)-1-carboxyethyl]amino}-1-oxohexan-2-yl]-D-glutamine |
| OpenEye OEToolkits | 1.7.6 | (2R,6S)-2-azanyl-6-[[(4R)-4-[[(2R)-2-azanylpropanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-7-oxidanylidene-7-[[(2R)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]heptanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC(C(=O)O)CCC(=O)NC(C(=O)NC(C(=O)O)C)CCCC(C(=O)O)N)C(N)C |
| InChI | InChI | 1.03 | InChI=1S/C18H31N5O9/c1-8(19)14(25)23-12(18(31)32)6-7-13(24)22-11(5-3-4-10(20)17(29)30)15(26)21-9(2)16(27)28/h8-12H,3-7,19-20H2,1-2H3,(H,21,26)(H,22,24)(H,23,25)(H,27,28)(H,29,30)(H,31,32)/t8-,9-,10-,11+,12-/m1/s1 |
| InChIKey | InChI | 1.03 | VFGFFQOPKZHQLZ-PZWNZHSQSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | C[C@@H](N)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H](N)C(O)=O)C(=O)N[C@H](C)C(O)=O)C(O)=O |
| SMILES | CACTVS | 3.370 | C[CH](N)C(=O)N[CH](CCC(=O)N[CH](CCC[CH](N)C(O)=O)C(=O)N[CH](C)C(O)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@H](C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@H](C(=O)O)N)C(=O)N[C@H](C)C(=O)O)C(=O)O)N |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C(=O)NC(CCC(=O)NC(CCCC(C(=O)O)N)C(=O)NC(C)C(=O)O)C(=O)O)N |
