Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 6VU    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C27H41N5O4/c1-20(2)19-32(22-16-21(17-28-18-22)26(33)30-11-14-36-15-12-30)27(34)25-29-23-8-4-5-9-24(23)31(25)10-6-7-13-35-3/h4-5,8-9,20-22,28H,6-7,10-19H2,1-3H3/t21-,22+/m1/s1
2 InChIKey InChI 1.03 RHIBAIKQWJNESW-YADHBBJMSA-N
3 SMILES CACTVS 3.385 COCCCCn1c2ccccc2nc1C(=O)N(CC(C)C)[CH]3CNC[CH](C3)C(=O)N4CCOCC4
4 SMILES OpenEye OEToolkits 2.0.5 CC(C)CN(C1CC(CNC1)C(=O)N2CCOCC2)C(=O)c3nc4ccccc4n3CCCCOC
5 Canonical SMILES CACTVS 3.385 COCCCCn1c2ccccc2nc1C(=O)N(CC(C)C)[C@@H]3CNC[C@@H](C3)C(=O)N4CCOCC4
6 Canonical SMILES OpenEye OEToolkits 2.0.5 CC(C)CN([C@H]1C[C@H](CNC1)C(=O)N2CCOCC2)C(=O)c3nc4ccccc4n3CCCCOC