Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : JPH    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C17H17N5O3/c1-11-8-17(23)19-16(18-11)4-5-22-10-13(20-21-22)12-2-3-14-15(9-12)25-7-6-24-14/h2-3,8-10H,4-7H2,1H3,(H,18,19,23)
2 InChIKey InChI 1.03 HUPUXSMUAITIDA-UHFFFAOYSA-N
3 SMILES CACTVS 3.385 CC1=CC(=O)N=C(CCn2cc(nn2)c3ccc4OCCOc4c3)N1
4 SMILES OpenEye OEToolkits 2.0.7 CC1=CC(=O)N=C(N1)CCn2cc(nn2)c3ccc4c(c3)OCCO4
5 Canonical SMILES CACTVS 3.385 CC1=CC(=O)N=C(CCn2cc(nn2)c3ccc4OCCOc4c3)N1
6 Canonical SMILES OpenEye OEToolkits 2.0.7 CC1=CC(=O)N=C(N1)CCn2cc(nn2)c3ccc4c(c3)OCCO4