DYV
Summary
| Name: | 1-(3-chloro-4-{[1-(2-hydroxy-3-methoxyphenyl)-5-oxo[1,2,4]triazolo[4,3-a]quinazolin-4(5H)-yl]methyl}benzene-1-carbonyl)-L-proline |
| Formula: | C29 H24 Cl N5 O6 |
| Formal charge: | 0 |
| Formula weight: | 573.984 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 1-(3-chloro-4-{[1-(2-hydroxy-3-methoxyphenyl)-5-oxo[1,2,4]triazolo[4,3-a]quinazolin-4(5H)-yl]methyl}benzene-1-carbonyl)-L-proline |
| OpenEye OEToolkits | 2.0.6 | (2~{S})-1-[3-chloranyl-4-[[1-(3-methoxy-2-oxidanyl-phenyl)-5-oxidanylidene-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]methyl]phenyl]carbonylpyrrolidine-2-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c1ccc2c(c1)n5c(N(C2=O)Cc3c(cc(cc3)C(=O)N4CCCC4C(O)=O)Cl)nnc5c6cccc(c6O)OC |
| InChI | InChI | 1.03 | InChI=1S/C29H24ClN5O6/c1-41-23-10-4-7-19(24(23)36)25-31-32-29-34(27(38)18-6-2-3-8-21(18)35(25)29)15-17-12-11-16(14-20(17)30)26(37)33-13-5-9-22(33)28(39)40/h2-4,6-8,10-12,14,22,36H,5,9,13,15H2,1H3,(H,39,40)/t22-/m0/s1 |
| InChIKey | InChI | 1.03 | SUGSJIDJUCFQEX-QFIPXVFZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1cccc(c1O)c2nnc3N(Cc4ccc(cc4Cl)C(=O)N5CCC[C@H]5C(O)=O)C(=O)c6ccccc6n23 |
| SMILES | CACTVS | 3.385 | COc1cccc(c1O)c2nnc3N(Cc4ccc(cc4Cl)C(=O)N5CCC[CH]5C(O)=O)C(=O)c6ccccc6n23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | COc1cccc(c1O)c2nnc3n2-c4ccccc4C(=O)N3Cc5ccc(cc5Cl)C(=O)N6CCC[C@H]6C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | COc1cccc(c1O)c2nnc3n2-c4ccccc4C(=O)N3Cc5ccc(cc5Cl)C(=O)N6CCCC6C(=O)O |
