Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : F1D    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C22H25N7O4/c1-14-12-19(30)29-21(24-14)26-20(27-29)25-18(6-9-23)15-4-3-5-17(13-15)33-16-7-10-28(11-8-16)22(31)32-2/h3-5,13,16,18H,6-8,10-12H2,1-2H3,(H,25,27)/t18-/m1/s1
2 InChIKey InChI 1.03 BAVCOKCQUYWPLU-GOSISDBHSA-N
3 SMILES ACDLabs 12.01 C(=O)(N4CCC(Oc3cc(C(Nc1nn2C(=O)CC(=Nc2n1)C)CC#N)ccc3)CC4)OC
4 SMILES CACTVS 3.385 COC(=O)N1CCC(CC1)Oc2cccc(c2)[CH](CC#N)Nc3nn4C(=O)CC(=Nc4n3)C
5 SMILES OpenEye OEToolkits 2.0.6 CC1=Nc2nc(nn2C(=O)C1)NC(CC#N)c3cccc(c3)OC4CCN(CC4)C(=O)OC
6 Canonical SMILES CACTVS 3.385 COC(=O)N1CCC(CC1)Oc2cccc(c2)[C@@H](CC#N)Nc3nn4C(=O)CC(=Nc4n3)C
7 Canonical SMILES OpenEye OEToolkits 2.0.6 CC1=Nc2nc(nn2C(=O)C1)N[C@H](CC#N)c3cccc(c3)OC4CCN(CC4)C(=O)OC