Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : S6C    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.06 InChI=1S/C12H15N5O2/c18-9(19)4-8-2-1-3-17(5-8)12-10-11(14-6-13-10)15-7-16-12/h6-8H,1-5H2,(H,18,19)(H,13,14,15,16)/t8-/m0/s1
2 InChIKey InChI 1.06 OHVACHOAZRWEJX-QMMMGPOBSA-N
3 SMILES ACDLabs 12.01 O=C(O)CC1CCCN(C1)c1ncnc2nc[NH]c12
4 SMILES CACTVS 3.385 OC(=O)C[CH]1CCCN(C1)c2ncnc3nc[nH]c23
5 SMILES OpenEye OEToolkits 2.0.7 c1[nH]c2c(n1)ncnc2N3CCCC(C3)CC(=O)O
6 Canonical SMILES CACTVS 3.385 OC(=O)C[C@@H]1CCCN(C1)c2ncnc3nc[nH]c23
7 Canonical SMILES OpenEye OEToolkits 2.0.7 c1[nH]c2c(n1)ncnc2N3CCC[C@H](C3)CC(=O)O