Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : B97    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C21H18N4OS/c1-11-3-4-13(10-22-11)15-6-5-14-16(25-15)7-8-17-18(14)19-20(27-17)21(26)24-12(2)9-23-19/h3-8,10,12,23H,9H2,1-2H3,(H,24,26)/t12-/m1/s1
2 InChIKey InChI 1.03 CMWRPDHVGMHLSZ-GFCCVEGCSA-N
3 SMILES ACDLabs 10.04 O=C3NC(CNc2c4c1ccc(nc1ccc4sc23)c5ccc(nc5)C)C
4 SMILES CACTVS 3.341 C[CH]1CNc2c(sc3ccc4nc(ccc4c23)c5ccc(C)nc5)C(=O)N1
5 SMILES OpenEye OEToolkits 1.5.0 Cc1ccc(cn1)c2ccc3c(n2)ccc4c3c5c(s4)C(=O)NC(CN5)C
6 Canonical SMILES CACTVS 3.341 C[C@@H]1CNc2c(sc3ccc4nc(ccc4c23)c5ccc(C)nc5)C(=O)N1
7 Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1ccc(cn1)c2ccc3c(n2)ccc4c3c5c(s4)C(=O)N[C@@H](CN5)C