L82
Summary
| Name: | (2~{S})-2-[bis(pyridin-2-ylmethyl)amino]-5-(3-phenyl-5-sulfanylidene-1~{H}-1,2,4-triazol-4-yl)pentanoic acid |
| Formula: | C25 H26 N6 O2 S |
| Formal charge: | 0 |
| Formula weight: | 474.578 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-2-[bis(pyridin-2-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/C25H26N6O2S/c32-24(33)22(13-8-16-31-23(28-29-25(31)34)19-9-2-1-3-10-19)30(17-20-11-4-6-14-26-20)18-21-12-5-7-15-27-21/h1-7,9-12,14-15,22H,8,13,16-18H2,(H,29,34)(H,32,33)/t22-/m0/s1 |
| InChIKey | InChI | 1.06 | DXFIRCHAKLZTEP-QFIPXVFZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)[C@H](CCCN1C(=S)NN=C1c2ccccc2)N(Cc3ccccn3)Cc4ccccn4 |
| SMILES | CACTVS | 3.385 | OC(=O)[CH](CCCN1C(=S)NN=C1c2ccccc2)N(Cc3ccccn3)Cc4ccccn4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)C2=NNC(=S)N2CCC[C@@H](C(=O)O)N(Cc3ccccn3)Cc4ccccn4 |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)C2=NNC(=S)N2CCCC(C(=O)O)N(Cc3ccccn3)Cc4ccccn4 |
