Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : J6I    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C16H15N3O/c17-10-13-15(20-11-6-2-1-3-7-11)12-8-4-5-9-14(12)19-16(13)18/h2,4-6,8-9,11H,1,3,7H2,(H2,18,19)/t11-/m1/s1
2 InChIKey InChI 1.03 QSUVASQKOYGTCC-LLVKDONJSA-N
3 SMILES ACDLabs 12.01 N#Cc1c(OC2C=CCCC2)c2ccccc2nc1N
4 SMILES CACTVS 3.385 Nc1nc2ccccc2c(O[CH]3CCCC=C3)c1C#N
5 SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)c(c(c(n2)N)C#N)OC3CCCC=C3
6 Canonical SMILES CACTVS 3.385 Nc1nc2ccccc2c(O[C@H]3CCCC=C3)c1C#N
7 Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)c(c(c(n2)N)C#N)O[C@H]3CCCC=C3