Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : T22    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C18H21N5O2/c1-21-17(24)9-16(22-8-4-7-15(20)12-22)23(18(21)25)11-14-6-3-2-5-13(14)10-19/h2-3,5-6,9,15H,4,7-8,11-12,20H2,1H3/t15-/m1/s1
2 InChIKey InChI 1.03 ZSBOMTDTBDDKMP-OAHLLOKOSA-N
3 SMILES ACDLabs 10.04 N#Cc1ccccc1CN2C(=O)N(C(=O)C=C2N3CCCC(N)C3)C
4 SMILES CACTVS 3.341 CN1C(=O)C=C(N2CCC[CH](N)C2)N(Cc3ccccc3C#N)C1=O
5 SMILES OpenEye OEToolkits 1.5.0 CN1C(=O)C=C(N(C1=O)Cc2ccccc2C#N)N3CCCC(C3)N
6 Canonical SMILES CACTVS 3.341 CN1C(=O)C=C(N2CCC[C@@H](N)C2)N(Cc3ccccc3C#N)C1=O
7 Canonical SMILES OpenEye OEToolkits 1.5.0 CN1C(=O)C=C(N(C1=O)Cc2ccccc2C#N)N3CCC[C@H](C3)N