1XW
Summary
| Name: | (1aS,4S,6aR,7aS)-octahydro-1H-cyclopropa[4,5]pyrrolo[1,2-a]pyrazine-4-carboxylic acid |
| Formula: | C9 H14 N2 O2 |
| Formal charge: | 0 |
| Formula weight: | 182.22 Da |
| Component type: | L-PEPTIDE LINKING |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1aS,4S,6aR,7aS)-octahydro-1H-cyclopropa[4,5]pyrrolo[1,2-a]pyrazine-4-carboxylic acid |
| OpenEye OEToolkits | 1.7.6 | (1aS,4S,6aR,7aS)-1a,3,4,5,6,6a,7,7a-octahydro-1H-cyclopropa[3,4]pyrrolo[3,5-b]pyrazine-4-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C3NCC1N(C2C(C1)C2)C3 |
| InChI | InChI | 1.03 | InChI=1S/C9H14N2O2/c12-9(13)7-4-11-6(3-10-7)1-5-2-8(5)11/h5-8,10H,1-4H2,(H,12,13)/t5-,6-,7+,8+/m1/s1 |
| InChIKey | InChI | 1.03 | RLXWDLCPQAWTPR-NGJRWZKOSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)[C@@H]1CN2[C@@H](CN1)C[C@@H]3C[C@H]23 |
| SMILES | CACTVS | 3.385 | OC(=O)[CH]1CN2[CH](CN1)C[CH]3C[CH]23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C1[C@@H]2C[C@@H]2N3[C@H]1CN[C@@H](C3)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | C1C2CC2N3C1CNC(C3)C(=O)O |
