O7J
Summary
| Name: | N-[(1S)-1-carboxy-3-{[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino}propyl]-L-glutamic acid |
| Formula: | C15 H22 N4 O8 |
| Formal charge: | 0 |
| Formula weight: | 386.357 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-[(1S)-1-carboxy-3-{[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino}propyl]-L-glutamic acid |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-2-[[(2~{S})-4-[[(2~{S})-3-(1~{H}-imidazol-5-yl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-1-oxidanyl-1-oxidanylidene-butan-2-yl]amino]pentanedioic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | OC(C(CCNC(C(O)=O)Cc1cncn1)NC(CCC(O)=O)C(O)=O)=O |
| InChI | InChI | 1.03 | InChI=1S/C15H22N4O8/c20-12(21)2-1-9(13(22)23)19-10(14(24)25)3-4-17-11(15(26)27)5-8-6-16-7-18-8/h6-7,9-11,17,19H,1-5H2,(H,16,18)(H,20,21)(H,22,23)(H,24,25)(H,26,27)/t9-,10-,11-/m0/s1 |
| InChIKey | InChI | 1.03 | RLSXUJSGKUUKFH-DCAQKATOSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)CC[C@H](N[C@@H](CCN[C@@H](Cc1[nH]cnc1)C(O)=O)C(O)=O)C(O)=O |
| SMILES | CACTVS | 3.385 | OC(=O)CC[CH](N[CH](CCN[CH](Cc1[nH]cnc1)C(O)=O)C(O)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1c([nH]cn1)C[C@@H](C(=O)O)NCC[C@@H](C(=O)O)N[C@@H](CCC(=O)O)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1c([nH]cn1)CC(C(=O)O)NCCC(C(=O)O)NC(CCC(=O)O)C(=O)O |
