Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : BPG    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C15H17N5O2/c21-9-5-4-8-20-10-16-12-13(20)18-15(19-14(12)22)17-11-6-2-1-3-7-11/h1-3,6-7,10,21H,4-5,8-9H2,(H2,17,18,19,22)
2 InChIKey InChI 1.03 JHBXNPBKSPYOFT-UHFFFAOYSA-N
3 SMILES ACDLabs 10.04 O=C1c3ncn(c3N=C(N1)Nc2ccccc2)CCCCO
4 SMILES CACTVS 3.341 OCCCCn1cnc2C(=O)NC(=Nc12)Nc3ccccc3
5 SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)NC2=Nc3c(ncn3CCCCO)C(=O)N2
6 Canonical SMILES CACTVS 3.341 OCCCCn1cnc2C(=O)NC(=Nc12)Nc3ccccc3
7 Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)NC2=Nc3c(ncn3CCCCO)C(=O)N2