Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : VH0    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C8H13N5O2/c9-2-5-4-13(12-11-5)6-1-7(8(14)15)10-3-6/h4,6-7,10H,1-3,9H2,(H,14,15)/t6-,7-/m0/s1
2 InChIKey InChI 1.03 JFEVBUPMGGCXQM-BQBZGAKWSA-N
3 SMILES ACDLabs 12.01 O=C(O)C2NCC(n1nnc(c1)CN)C2
4 SMILES CACTVS 3.385 NCc1cn(nn1)[CH]2CN[CH](C2)C(O)=O
5 SMILES OpenEye OEToolkits 1.9.2 c1c(nnn1C2CC(NC2)C(=O)O)CN
6 Canonical SMILES CACTVS 3.385 NCc1cn(nn1)[C@@H]2CN[C@@H](C2)C(O)=O
7 Canonical SMILES OpenEye OEToolkits 1.9.2 c1c(nnn1[C@H]2C[C@H](NC2)C(=O)O)CN