Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : AM9    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C31H30N8O/c1-20-7-6-8-21(2)27(20)39-29(40)24-19-32-30(35-28(24)38-26-10-5-4-9-25(26)34-31(38)39)33-22-11-13-23(14-12-22)37-17-15-36(3)16-18-37/h4-14,19H,15-18H2,1-3H3,(H,32,33,35)
2 InChIKey InChI 1.03 BHJJWVDKNXABFS-UHFFFAOYSA-N
3 SMILES ACDLabs 10.04 O=C3N(c1c(cccc1C)C)c6nc7ccccc7n6c2nc(ncc23)Nc4ccc(cc4)N5CCN(C)CC5
4 SMILES CACTVS 3.341 CN1CCN(CC1)c2ccc(Nc3ncc4C(=O)N(c5nc6ccccc6n5c4n3)c7c(C)cccc7C)cc2
5 SMILES OpenEye OEToolkits 1.5.0 Cc1cccc(c1N2c3nc4ccccc4n3-c5c(cnc(n5)Nc6ccc(cc6)N7CCN(CC7)C)C2=O)C
6 Canonical SMILES CACTVS 3.341 CN1CCN(CC1)c2ccc(Nc3ncc4C(=O)N(c5nc6ccccc6n5c4n3)c7c(C)cccc7C)cc2
7 Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1cccc(c1N2c3nc4ccccc4n3-c5c(cnc(n5)Nc6ccc(cc6)N7CCN(CC7)C)C2=O)C