Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : C9W    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C21H23FN4O5S/c1-11-4-14-17(6-15(11)22)31-7-16(19(14)27)25-32(29,30)18-5-13(12(2)24-18)20(28)26-9-21(3,8-23)10-26/h4-6,16,19,24-25,27H,7,9-10H2,1-3H3/t16-,19+/m1/s1
2 InChIKey InChI 1.03 DVBFWVCOVWFHLA-APWZRJJASA-N
3 SMILES ACDLabs 12.01 N#CC1(C)CN(C1)C(=O)c1cc([NH]c1C)S(=O)(=O)NC1COc2cc(F)c(C)cc2C1O
4 SMILES CACTVS 3.385 Cc1[nH]c(cc1C(=O)N2CC(C)(C2)C#N)[S](=O)(=O)N[CH]3COc4cc(F)c(C)cc4[CH]3O
5 SMILES OpenEye OEToolkits 2.0.7 Cc1cc2c(cc1F)OCC(C2O)NS(=O)(=O)c3cc(c([nH]3)C)C(=O)N4CC(C4)(C)C#N
6 Canonical SMILES CACTVS 3.385 Cc1[nH]c(cc1C(=O)N2CC(C)(C2)C#N)[S](=O)(=O)N[C@@H]3COc4cc(F)c(C)cc4[C@@H]3O
7 Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1cc2c(cc1F)OC[C@H]([C@H]2O)NS(=O)(=O)c3cc(c([nH]3)C)C(=O)N4CC(C4)(C)C#N