KCM
Summary
| Name: | N-[(4S,5S)-4-amino-5-(1,3-benzothiazol-2-yl)-5-hydroxypentyl]guanidine |
| Formula: | C13 H19 N5 O S |
| Formal charge: | 0 |
| Formula weight: | 293.388 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-[(4S,5S)-4-amino-5-(1,3-benzothiazol-2-yl)-5-hydroxypentyl]guanidine |
| OpenEye OEToolkits | 2.0.6 | 1-[(4~{S},5~{S})-4-azanyl-5-(1,3-benzothiazol-2-yl)-5-oxidanyl-pentyl]guanidine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C(CCCNC(\N)=N)(N)C(c1sc2c(n1)cccc2)O |
| InChI | InChI | 1.03 | InChI=1S/C13H19N5OS/c14-8(4-3-7-17-13(15)16)11(19)12-18-9-5-1-2-6-10(9)20-12/h1-2,5-6,8,11,19H,3-4,7,14H2,(H4,15,16,17)/t8-,11-/m0/s1 |
| InChIKey | InChI | 1.03 | OQVVRNVVVPTKAS-KWQFWETISA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | N[C@@H](CCCNC(N)=N)[C@H](O)c1sc2ccccc2n1 |
| SMILES | CACTVS | 3.385 | N[CH](CCCNC(N)=N)[CH](O)c1sc2ccccc2n1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | [H]/N=C(/N)\NCCC[C@@H]([C@@H](c1nc2ccccc2s1)O)N |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1ccc2c(c1)nc(s2)C(C(CCCNC(=N)N)N)O |
