Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

PDBeChem : Molecule Descriptors

 Molecule : WPG    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C14H22N6O10P2/c15-14-17-12-11(13(23)18-14)16-6-20(12)7-3-19(9(21)1-2-31(24,25)26)4-8(7)30-5-10(22)32(27,28)29/h6-8,10,22H,1-5H2,(H2,24,25,26)(H2,27,28,29)(H3,15,17,18,23)/t7-,8-,10-/m1/s1
2 InChIKey InChI 1.03 RBYFDIJTTUISNF-NQMVMOMDSA-N
3 SMILES ACDLabs 12.01 c12c(C(=O)NC(N)=N1)ncn2C3C(OCC(P(=O)(O)O)O)CN(C3)C(=O)CCP(O)(O)=O
4 SMILES CACTVS 3.385 NC1=Nc2n(cnc2C(=O)N1)[CH]3CN(C[CH]3OC[CH](O)[P](O)(O)=O)C(=O)CC[P](O)(O)=O
5 SMILES OpenEye OEToolkits 2.0.4 c1nc2c(n1C3CN(CC3OCC(O)P(=O)(O)O)C(=O)CCP(=O)(O)O)N=C(NC2=O)N
6 Canonical SMILES CACTVS 3.385 NC1=Nc2n(cnc2C(=O)N1)[C@@H]3CN(C[C@H]3OC[C@H](O)[P](O)(O)=O)C(=O)CC[P](O)(O)=O
7 Canonical SMILES OpenEye OEToolkits 2.0.4 c1nc2c(n1[C@@H]3CN(C[C@H]3OC[C@H](O)P(=O)(O)O)C(=O)CCP(=O)(O)O)N=C(NC2=O)N