Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 9YP    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C12H21N5O9P2/c13-12-15-10-9(11(18)16-12)14-6-17(10)3-8(5-26-7-28(22,23)24)4-25-1-2-27(19,20)21/h6,8H,1-5,7H2,(H2,19,20,21)(H2,22,23,24)(H3,13,15,16,18)/t8-/m1/s1
2 InChIKey InChI 1.03 VTOAZXSSULBZBZ-MRVPVSSYSA-N
3 SMILES ACDLabs 12.01 OP(O)(=O)CCOCC(COCP(O)(=O)O)Cn2c1N=C(N)NC(c1nc2)=O
4 SMILES CACTVS 3.385 NC1=Nc2n(C[CH](COCC[P](O)(O)=O)COC[P](O)(O)=O)cnc2C(=O)N1
5 SMILES OpenEye OEToolkits 2.0.6 c1nc2c(n1CC(COCCP(=O)(O)O)COCP(=O)(O)O)N=C(NC2=O)N
6 Canonical SMILES CACTVS 3.385 NC1=Nc2n(C[C@H](COCC[P](O)(O)=O)COC[P](O)(O)=O)cnc2C(=O)N1
7 Canonical SMILES OpenEye OEToolkits 2.0.6 c1nc2c(n1C[C@H](COCCP(=O)(O)O)COCP(=O)(O)O)N=C(NC2=O)N