V4I
Summary
Name: | 3-[2-oxidanylidene-2-[[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]amino]ethyl]benzoic acid |
Formula: | C19 H19 N7 O3 S |
Formal charge: | 0 |
Formula weight: | 425.464 Da |
Component type: | non-polymer |
Chemical Identifiers
Program | Version | Name |
OpenEye OEToolkits | 2.0.7 | 3-[2-oxidanylidene-2-[[5-[[(3~{R})-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]amino]ethyl]benzoic acid |
Chemical Descriptors
Type | Program | Version | Descriptor |
InChI | InChI | 1.06 | InChI=1S/C19H19N7O3S/c27-16(10-12-3-1-4-13(9-12)17(28)29)22-19-25-24-18(30-19)21-14-6-8-26(11-14)15-5-2-7-20-23-15/h1-5,7,9,14H,6,8,10-11H2,(H,21,24)(H,28,29)(H,22,25,27)/t14-/m1/s1 |
InChIKey | InChI | 1.06 | HMCXTWYQJBJKRJ-CQSZACIVSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)c1cccc(CC(=O)Nc2sc(N[C@@H]3CCN(C3)c4cccnn4)nn2)c1 |
SMILES | CACTVS | 3.385 | OC(=O)c1cccc(CC(=O)Nc2sc(N[CH]3CCN(C3)c4cccnn4)nn2)c1 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(cc(c1)C(=O)O)CC(=O)Nc2nnc(s2)N[C@@H]3CCN(C3)c4cccnn4 |
SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(cc(c1)C(=O)O)CC(=O)Nc2nnc(s2)NC3CCN(C3)c4cccnn4 |