Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 0OV    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C16H19N5O2/c1-10-4-2-3-5-12(10)23-16-19-14(18)13-11(22)6-8-21(9-7-17)15(13)20-16/h6,8,10,12H,2-5,9H2,1H3,(H2,18,19,20)/t10-,12+/m1/s1
2 InChIKey InChI 1.03 MZUFVSMPTFUMGZ-PWSUYJOCSA-N
3 SMILES ACDLabs 12.01 O=C3c1c(nc(nc1N)OC2CCCCC2C)N(C=C3)CC#N
4 SMILES CACTVS 3.370 C[CH]1CCCC[CH]1Oc2nc(N)c3C(=O)C=CN(CC#N)c3n2
5 SMILES OpenEye OEToolkits 1.7.6 CC1CCCCC1Oc2nc(c3c(n2)N(C=CC3=O)CC#N)N
6 Canonical SMILES CACTVS 3.370 C[C@@H]1CCCC[C@@H]1Oc2nc(N)c3C(=O)C=CN(CC#N)c3n2
7 Canonical SMILES OpenEye OEToolkits 1.7.6 C[C@@H]1CCCC[C@@H]1Oc2nc(c3c(n2)N(C=CC3=O)CC#N)N