Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 6W4    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C32H34N6O2/c33-18-22-11-13-26(14-12-22)32(40)37-20-27(38-21-29(35-36-38)25-15-16-25)17-30(37)31(39)34-19-28(23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-14,21,25,27-28,30H,15-20,33H2,(H,34,39)/t27-,30-/m0/s1
2 InChIKey InChI 1.03 YBZBHUMSHGXQNF-FIBWVYCGSA-N
3 SMILES CACTVS 3.385 NCc1ccc(cc1)C(=O)N2C[CH](C[CH]2C(=O)NCC(c3ccccc3)c4ccccc4)n5cc(nn5)C6CC6
4 SMILES OpenEye OEToolkits 2.0.5 c1ccc(cc1)C(CNC(=O)C2CC(CN2C(=O)c3ccc(cc3)CN)n4cc(nn4)C5CC5)c6ccccc6
5 Canonical SMILES CACTVS 3.385 NCc1ccc(cc1)C(=O)N2C[C@H](C[C@H]2C(=O)NCC(c3ccccc3)c4ccccc4)n5cc(nn5)C6CC6
6 Canonical SMILES OpenEye OEToolkits 2.0.5 c1ccc(cc1)C(CNC(=O)[C@@H]2C[C@@H](CN2C(=O)c3ccc(cc3)CN)n4cc(nn4)C5CC5)c6ccccc6