Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : ZMN    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.06 InChI=1S/C20H24BrN3O4/c1-15-4-2-5-16(14-15)27-13-3-8-22-20(26)24-11-9-23(10-12-24)19(25)17-6-7-18(21)28-17/h2,4-7,14H,3,8-13H2,1H3,(H,22,26)
2 InChIKey InChI 1.06 SCRILDURHLVTAB-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 O=C(N1CCN(CC1)C(=O)NCCCOc1cc(C)ccc1)c1ccc(Br)o1
4 SMILES CACTVS 3.385 Cc1cccc(OCCCNC(=O)N2CCN(CC2)C(=O)c3oc(Br)cc3)c1
5 SMILES OpenEye OEToolkits 2.0.7 Cc1cccc(c1)OCCCNC(=O)N2CCN(CC2)C(=O)c3ccc(o3)Br
6 Canonical SMILES CACTVS 3.385 Cc1cccc(OCCCNC(=O)N2CCN(CC2)C(=O)c3oc(Br)cc3)c1
7 Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1cccc(c1)OCCCNC(=O)N2CCN(CC2)C(=O)c3ccc(o3)Br