L2R
Summary
| Name: | (2~{S})-2-[bis(1~{H}-imidazol-4-ylmethyl)amino]-5-(3-phenyl-5-sulfanylidene-1~{H}-1,2,4-triazol-4-yl)pentanoic acid |
| Formula: | C21 H24 N8 O2 S |
| Formal charge: | 0 |
| Formula weight: | 452.533 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-2-[bis(1~{H}-imidazol-4-ylmethyl)amino]-5-(3-phenyl-5-sulfanylidene-1~{H}-1,2,4-triazol-4-yl)pentanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C21H24N8O2S/c30-20(31)18(28(11-16-9-22-13-24-16)12-17-10-23-14-25-17)7-4-8-29-19(26-27-21(29)32)15-5-2-1-3-6-15/h1-3,5-6,9-10,13-14,18H,4,7-8,11-12H2,(H,22,24)(H,23,25)(H,27,32)(H,30,31)/t18-/m0/s1 |
| InChIKey | InChI | 1.06 | YWCRDRKNQRFREX-SFHVURJKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)[C@H](CCCN1C(=S)NN=C1c2ccccc2)N(Cc3c[nH]cn3)Cc4c[nH]cn4 |
| SMILES | CACTVS | 3.385 | OC(=O)[CH](CCCN1C(=S)NN=C1c2ccccc2)N(Cc3c[nH]cn3)Cc4c[nH]cn4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)C2=NNC(=S)N2CCC[C@@H](C(=O)O)N(Cc3c[nH]cn3)Cc4c[nH]cn4 |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)C2=NNC(=S)N2CCCC(C(=O)O)N(Cc3c[nH]cn3)Cc4c[nH]cn4 |
