Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 0R8    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C19H18N3O6P/c1-2-13-3-5-14(6-4-13)7-8-15-11-22(19(23)21-18(15)20)17-10-9-16(28-17)12-27-29(24,25)26/h1,3-6,11,16-17H,9-10,12H2,(H2,20,21,23)(H2,24,25,26)/t16-,17+/m0/s1
2 InChIKey InChI 1.03 IXTAGUCYLSQFGM-DLBZAZTESA-N
3 SMILES ACDLabs 12.01 O=P(O)(O)OCC3OC(N2C(=O)N=C(N)C(C#Cc1ccc(C#C)cc1)=C2)CC3
4 SMILES CACTVS 3.370 NC1=NC(=O)N(C=C1C#Cc2ccc(cc2)C#C)[CH]3CC[CH](CO[P](O)(O)=O)O3
5 SMILES OpenEye OEToolkits 1.7.6 C#Cc1ccc(cc1)C#CC2=CN(C(=O)N=C2N)C3CCC(O3)COP(=O)(O)O
6 Canonical SMILES CACTVS 3.370 NC1=NC(=O)N(C=C1C#Cc2ccc(cc2)C#C)[C@H]3CC[C@@H](CO[P](O)(O)=O)O3
7 Canonical SMILES OpenEye OEToolkits 1.7.6 C#Cc1ccc(cc1)C#CC2=CN(C(=O)N=C2N)[C@H]3CC[C@H](O3)COP(=O)(O)O