Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : Y2M    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C15H21N3O3/c1-11-2-5-13(21-11)14(19)17-6-8-18(9-7-17)15(20)16-10-12-3-4-12/h2,5,12H,3-4,6-10H2,1H3,(H,16,20)
2 InChIKey InChI 1.03 ZXYKAGVWWGHBFN-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 N3(C(=O)NCC1CC1)CCN(C(c2ccc(C)o2)=O)CC3
4 SMILES CACTVS 3.385 Cc1oc(cc1)C(=O)N2CCN(CC2)C(=O)NCC3CC3
5 SMILES OpenEye OEToolkits 2.0.7 Cc1ccc(o1)C(=O)N2CCN(CC2)C(=O)NCC3CC3
6 Canonical SMILES CACTVS 3.385 Cc1oc(cc1)C(=O)N2CCN(CC2)C(=O)NCC3CC3
7 Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1ccc(o1)C(=O)N2CCN(CC2)C(=O)NCC3CC3