Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : B8O    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C21H25N5O3/c1-25-11-14(13-3-4-17-18(10-13)29-8-7-28-17)9-15(12-25)23-21-24-16-5-6-22-19(16)20(27)26(21)2/h3-6,10,14-15,22H,7-9,11-12H2,1-2H3,(H,23,24)/t14-,15+/m0/s1
2 InChIKey InChI 1.03 PUFPGLSWMMJNSE-LSDHHAIUSA-N
3 SMILES ACDLabs 12.01 C1(CN(CC(C1)NC2=Nc3c(C(N2C)=O)ncc3)C)c4cc5c(cc4)OCCO5
4 SMILES CACTVS 3.385 CN1C[CH](C[CH](C1)c2ccc3OCCOc3c2)NC4=Nc5cc[nH]c5C(=O)N4C
5 SMILES OpenEye OEToolkits 2.0.6 CN1CC(CC(C1)NC2=Nc3cc[nH]c3C(=O)N2C)c4ccc5c(c4)OCCO5
6 Canonical SMILES CACTVS 3.385 CN1C[C@@H](C[C@@H](C1)c2ccc3OCCOc3c2)NC4=Nc5cc[nH]c5C(=O)N4C
7 Canonical SMILES OpenEye OEToolkits 2.0.6 CN1C[C@H](C[C@H](C1)NC2=Nc3cc[nH]c3C(=O)N2C)c4ccc5c(c4)OCCO5