Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : VI0    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.06 InChI=1S/C18H16N4/c19-18-20-11-14-10-13-8-4-5-9-15(13)16(21-17(14)22-18)12-6-2-1-3-7-12/h1-9,11,16H,10H2,(H3,19,20,21,22)/t16-/m0/s1
2 InChIKey InChI 1.06 CBDFYHHMMDZBDU-INIZCTEOSA-N
3 SMILES ACDLabs 12.01 Nc1nc2NC(c3ccccc3Cc2cn1)c1ccccc1
4 SMILES CACTVS 3.385 Nc1ncc2Cc3ccccc3[CH](Nc2n1)c4ccccc4
5 SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)C2c3ccccc3Cc4cnc(nc4N2)N
6 Canonical SMILES CACTVS 3.385 Nc1ncc2Cc3ccccc3[C@@H](Nc2n1)c4ccccc4
7 Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)[C@H]2c3ccccc3Cc4cnc(nc4N2)N