O77
Summary
Name: | N-[(3S)-3-amino-3-carboxypropyl]-L-histidine |
Formula: | C10 H16 N4 O4 |
Formal charge: | 0 |
Formula weight: | 256.258 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 12.01 | N-[(3S)-3-amino-3-carboxypropyl]-L-histidine |
OpenEye OEToolkits | 2.0.7 | (2~{S})-2-azanyl-4-[[(2~{S})-3-(1~{H}-imidazol-5-yl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]butanoic acid |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | C(O)(C(NCCC(C(=O)O)N)Cc1cncn1)=O |
InChI | InChI | 1.03 | InChI=1S/C10H16N4O4/c11-7(9(15)16)1-2-13-8(10(17)18)3-6-4-12-5-14-6/h4-5,7-8,13H,1-3,11H2,(H,12,14)(H,15,16)(H,17,18)/t7-,8-/m0/s1 |
InChIKey | InChI | 1.03 | PQUPEWJRDBYFHU-YUMQZZPRSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | N[C@@H](CCN[C@@H](Cc1[nH]cnc1)C(O)=O)C(O)=O |
SMILES | CACTVS | 3.385 | N[CH](CCN[CH](Cc1[nH]cnc1)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 |
SMILES | OpenEye OEToolkits | 2.0.7 | c1c([nH]cn1)CC(C(=O)O)NCCC(C(=O)O)N |