Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 4X7    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C10H16N5O6P/c11-10-13-8-7(9(17)14-10)12-5-15(8)3-6(4-16)21-1-2-22(18,19)20/h5-6,16H,1-4H2,(H2,18,19,20)(H3,11,13,14,17)/t6-/m0/s1
2 InChIKey InChI 1.03 CRTHRZMQPBKEQP-LURJTMIESA-N
3 SMILES ACDLabs 12.01 c12c(C(=O)NC(N)=N1)ncn2CC(OCCP(O)(O)=O)CO
4 SMILES CACTVS 3.385 NC1=Nc2n(C[CH](CO)OCC[P](O)(O)=O)cnc2C(=O)N1
5 SMILES OpenEye OEToolkits 1.9.2 c1nc2c(n1CC(CO)OCCP(=O)(O)O)N=C(NC2=O)N
6 Canonical SMILES CACTVS 3.385 NC1=Nc2n(C[C@@H](CO)OCC[P](O)(O)=O)cnc2C(=O)N1
7 Canonical SMILES OpenEye OEToolkits 1.9.2 c1nc2c(n1C[C@@H](CO)OCCP(=O)(O)O)N=C(NC2=O)N