Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : BNE    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C28H33N5O2/c1-5-28(13-6-7-14-32(3)26(28)34)22-9-8-10-23(15-22)35-24-16-21(12-11-20(24)17-29)27(2,30)25-18-31-19-33(25)4/h8-12,15-16,18-19H,5-7,13-14,30H2,1-4H3/t27-,28-/m0/s1
2 InChIKey InChI 1.03 MHNMEERHZSPWFL-NSOVKSMOSA-N
3 SMILES ACDLabs 10.04 O=C1N(C)CCCCC1(c4cc(Oc2c(C#N)ccc(c2)C(N)(c3cncn3C)C)ccc4)CC
4 SMILES CACTVS 3.341 CC[C]1(CCCCN(C)C1=O)c2cccc(Oc3cc(ccc3C#N)[C](C)(N)c4cncn4C)c2
5 SMILES OpenEye OEToolkits 1.5.0 CCC1(CCCCN(C1=O)C)c2cccc(c2)Oc3cc(ccc3C#N)C(C)(c4cncn4C)N
6 Canonical SMILES CACTVS 3.341 CC[C@]1(CCCCN(C)C1=O)c2cccc(Oc3cc(ccc3C#N)[C@](C)(N)c4cncn4C)c2
7 Canonical SMILES OpenEye OEToolkits 1.5.0 CC[C@]1(CCCCN(C1=O)C)c2cccc(c2)Oc3cc(ccc3C#N)[C@@](C)(c4cncn4C)N