Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : W0J    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C10H16N4/c1-11-9-4-3-7-14(8-9)10-5-2-6-12-13-10/h2,5-6,9,11H,3-4,7-8H2,1H3/t9-/m1/s1
2 InChIKey InChI 1.03 QLSDWIHANVSIEK-SECBINFHSA-N
3 SMILES ACDLabs 12.01 N1(CCCC(C1)NC)c2nnccc2
4 SMILES CACTVS 3.385 CN[CH]1CCCN(C1)c2cccnn2
5 SMILES OpenEye OEToolkits 2.0.7 CNC1CCCN(C1)c2cccnn2
6 Canonical SMILES CACTVS 3.385 CN[C@@H]1CCCN(C1)c2cccnn2
7 Canonical SMILES OpenEye OEToolkits 2.0.7 CN[C@@H]1CCCN(C1)c2cccnn2