| PDB CCD ID: | XYY |
| Number of entries in BioLiP: | 1 |
| Chemical formula: | C19 H21 Cl N4 O4 S |
| InChI: | InChI=1S/C19H21ClN4O4S/c1-23(29(3,27)28)11-14-8-12(4-6-16(14)20)15(10-19(25)26)13-5-7-18-17(9-13)21-22-24(18)2/h4-9,15H,10-11H2,1-3H3,(H,25,26)/t15-/m0/s1 |
| InChIKey: | USDLDJOPUXHGLC-HNNXBMFYSA-N |
| SMILES: | | Software | SMILES |
|---|
| CACTVS 3.385 | CN(Cc1cc(ccc1Cl)[CH](CC(O)=O)c2ccc3n(C)nnc3c2)[S](C)(=O)=O | | CACTVS 3.385 | CN(Cc1cc(ccc1Cl)[C@H](CC(O)=O)c2ccc3n(C)nnc3c2)[S](C)(=O)=O | | OpenEye OEToolkits 1.7.6 | Cn1c2ccc(cc2nn1)C(CC(=O)O)c3ccc(c(c3)CN(C)S(=O)(=O)C)Cl | | OpenEye OEToolkits 1.7.6 | Cn1c2ccc(cc2nn1)[C@@H](CC(=O)O)c3ccc(c(c3)CN(C)S(=O)(=O)C)Cl |
|
| Name: | (3s)-{4-Chloro-3-[(N-methylmethanesulfonamido) methyl]phenyl}-3-(1-methyl-1H-1,2,3-benzotriazol-5-yl) propanoic acid |
| ZINC: | ZINC000584905756 |
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