Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : WWQ    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.06 InChI=1S/C30H34N6O3/c1-34-14-16-35(17-15-34)26-11-12-32-27(19-26)30(39)36-13-3-5-24(20-36)29(38)33-25-6-2-4-23(18-25)21-7-9-22(10-8-21)28(31)37/h2,4,6-12,18-19,24H,3,5,13-17,20H2,1H3,(H2,31,37)(H,33,38)/t24-/m0/s1
2 InChIKey InChI 1.06 KDJWESNUVQMZGH-DEOSSOPVSA-N
3 SMILES ACDLabs 12.01 CN1CCN(CC1)c1cc(ncc1)C(=O)N1CCCC(C1)C(=O)Nc1cc(ccc1)c1ccc(cc1)C(N)=O
4 SMILES CACTVS 3.385 CN1CCN(CC1)c2ccnc(c2)C(=O)N3CCC[CH](C3)C(=O)Nc4cccc(c4)c5ccc(cc5)C(N)=O
5 SMILES OpenEye OEToolkits 2.0.7 CN1CCN(CC1)c2ccnc(c2)C(=O)N3CCCC(C3)C(=O)Nc4cccc(c4)c5ccc(cc5)C(=O)N
6 Canonical SMILES CACTVS 3.385 CN1CCN(CC1)c2ccnc(c2)C(=O)N3CCC[C@@H](C3)C(=O)Nc4cccc(c4)c5ccc(cc5)C(N)=O
7 Canonical SMILES OpenEye OEToolkits 2.0.7 CN1CCN(CC1)c2ccnc(c2)C(=O)N3CCC[C@@H](C3)C(=O)Nc4cccc(c4)c5ccc(cc5)C(=O)N