Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 896    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C21H29N3O2/c1-6-24(15(2)3)21(25)18-11-16(4)12-20(13-18)26-14-17(5)23-19-7-9-22-10-8-19/h7-13,15,17H,6,14H2,1-5H3,(H,22,23)/t17-/m0/s1
2 InChIKey InChI 1.03 JMPSZYHYDMQFEO-KRWDZBQOSA-N
3 SMILES ACDLabs 10.04 O=C(N(C(C)C)CC)c2cc(OCC(Nc1ccncc1)C)cc(c2)C
4 SMILES CACTVS 3.341 CCN(C(C)C)C(=O)c1cc(C)cc(OC[CH](C)Nc2ccncc2)c1
5 SMILES OpenEye OEToolkits 1.5.0 CCN(C(C)C)C(=O)c1cc(cc(c1)OCC(C)Nc2ccncc2)C
6 Canonical SMILES CACTVS 3.341 CCN(C(C)C)C(=O)c1cc(C)cc(OC[C@H](C)Nc2ccncc2)c1
7 Canonical SMILES OpenEye OEToolkits 1.5.0 CCN(C(C)C)C(=O)c1cc(cc(c1)OC[C@H](C)Nc2ccncc2)C