Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : V22    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C25H29N6O2/c32-24-12-21(29-23-8-4-5-11-31(23)24)25(33)27-15-20-17-30-16-19(9-10-22(30)28-20)14-26-13-18-6-2-1-3-7-18/h4-5,8-12,16-18,26H,1-3,6-7,13-15H2,(H,27,33)(H,29,32)
2 InChIKey InChI 1.03 SUWOYRGBAIBWQL-UHFFFAOYSA-N
3 SMILES CACTVS 3.385 O=C(NCc1cn2cc(CNCC3CCCCC3)ccc2n1)C4=CC(=O)[n]5ccccc5N4
4 SMILES OpenEye OEToolkits 2.0.7 c1cc2nc(cn2cc1CNCC3CCCCC3)CNC(=O)C4=CC(=O)[N]5=CC=CC=C5N4
5 Canonical SMILES CACTVS 3.385 O=C(NCc1cn2cc(CNCC3CCCCC3)ccc2n1)C4=CC(=O)[n]5ccccc5N4
6 Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc2nc(cn2cc1CNCC3CCCCC3)CNC(=O)C4=CC(=O)[N]5=CC=CC=C5N4