Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 0ST    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C21H31N5O2/c1-16-5-7-17(8-6-16)26-19(15-18(24-26)21(2,3)4)23-20(27)22-9-10-25-11-13-28-14-12-25/h5-8,15H,9-14H2,1-4H3,(H2,22,23,27)
2 InChIKey InChI 1.03 WTTXDKWUUKCBRY-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 O=C(NCCN1CCOCC1)Nc3cc(nn3c2ccc(cc2)C)C(C)(C)C
4 SMILES CACTVS 3.370 Cc1ccc(cc1)n2nc(cc2NC(=O)NCCN3CCOCC3)C(C)(C)C
5 SMILES OpenEye OEToolkits 1.7.6 Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)NCCN3CCOCC3
6 Canonical SMILES CACTVS 3.370 Cc1ccc(cc1)n2nc(cc2NC(=O)NCCN3CCOCC3)C(C)(C)C
7 Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)NCCN3CCOCC3