Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 13V    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C20H22N4O3/c1-20(2,25)7-6-13-4-5-16-14(10-13)15(11-22-16)18-17(27-9-8-26-3)12-23-19(21)24-18/h4-5,10-12,22,25H,8-9H2,1-3H3,(H2,21,23,24)
2 InChIKey InChI 1.03 ZZIZLABGKZWVAW-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 O(C)CCOc3cnc(nc3c2c1cc(C#CC(O)(C)C)ccc1nc2)N
4 SMILES CACTVS 3.370 COCCOc1cnc(N)nc1c2c[nH]c3ccc(cc23)C#CC(C)(C)O
5 SMILES OpenEye OEToolkits 1.7.6 CC(C)(C#Cc1ccc2c(c1)c(c[nH]2)c3c(cnc(n3)N)OCCOC)O
6 Canonical SMILES CACTVS 3.370 COCCOc1cnc(N)nc1c2c[nH]c3ccc(cc23)C#CC(C)(C)O
7 Canonical SMILES OpenEye OEToolkits 1.7.6 CC(C)(C#Cc1ccc2c(c1)c(c[nH]2)c3c(cnc(n3)N)OCCOC)O