Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 0OW    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C15H22N4O4/c16-12-11(13(17)21)14(23-10-7-3-6-9(10)20)19-15(18-12)22-8-4-1-2-5-8/h8-10,20H,1-7H2,(H2,17,21)(H2,16,18,19)/t9-,10+/m0/s1
2 InChIKey InChI 1.03 GOYBCUMANOWCAY-VHSXEESVSA-N
3 SMILES ACDLabs 12.01 O=C(c3c(OC1CCCC1O)nc(OC2CCCC2)nc3N)N
4 SMILES CACTVS 3.370 NC(=O)c1c(N)nc(OC2CCCC2)nc1O[CH]3CCC[CH]3O
5 SMILES OpenEye OEToolkits 1.7.6 C1CCC(C1)Oc2nc(c(c(n2)OC3CCCC3O)C(=O)N)N
6 Canonical SMILES CACTVS 3.370 NC(=O)c1c(N)nc(OC2CCCC2)nc1O[C@@H]3CCC[C@@H]3O
7 Canonical SMILES OpenEye OEToolkits 1.7.6 C1CCC(C1)Oc2nc(c(c(n2)O[C@@H]3CCC[C@@H]3O)C(=O)N)N