ADH
Summary
Name: | 1-AMINO-2,3-DIHYDROXY-5-HYDROXYMETHYL CYCLOHEX-5-ENE |
Formula: | C7 H13 N O3 |
Formal charge: | 0 |
Formula weight: | 159.183 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 10.04 | (1S,2S,3S)-3-amino-5-(hydroxymethyl)cyclohex-4-ene-1,2-diol |
OpenEye OEToolkits | 1.5.0 | (1S,2S,3S)-3-amino-5-(hydroxymethyl)cyclohex-4-ene-1,2-diol |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 10.04 | OC1CC(=CC(N)C1O)CO |
SMILES_CANONICAL | CACTVS | 3.341 | N[C@H]1C=C(CO)C[C@H](O)[C@H]1O |
SMILES | CACTVS | 3.341 | N[CH]1C=C(CO)C[CH](O)[CH]1O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C1[C@@H]([C@H]([C@H](C=C1CO)N)O)O |
SMILES | OpenEye OEToolkits | 1.5.0 | C1C(C(C(C=C1CO)N)O)O |
InChI | InChI | 1.03 | InChI=1S/C7H13NO3/c8-5-1-4(3-9)2-6(10)7(5)11/h1,5-7,9-11H,2-3,8H2/t5-,6-,7-/m0/s1 |
InChIKey | InChI | 1.03 | BMZJPVSGERKRHP-ACZMJKKPSA-N |