Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : EJP    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C24H20ClN5O3/c1-28-18-8-7-16(12-26)11-20(18)33-14-19(23(28)31)29-10-9-17-21(24(29)32)27-30(22(17)25)13-15-5-3-2-4-6-15/h2-8,11,19H,9-10,13-14H2,1H3/t19-/m0/s1
2 InChIKey InChI 1.03 JWKONLKXWPCOJF-IBGZPJMESA-N
3 SMILES ACDLabs 12.01 N#Cc2ccc1N(C(C(COc1c2)N3C(c5c(CC3)c(n(Cc4ccccc4)n5)Cl)=O)=O)C
4 SMILES CACTVS 3.385 CN1C(=O)[CH](COc2cc(ccc12)C#N)N3CCc4c(Cl)n(Cc5ccccc5)nc4C3=O
5 SMILES OpenEye OEToolkits 2.0.6 CN1c2ccc(cc2OCC(C1=O)N3CCc4c(nn(c4Cl)Cc5ccccc5)C3=O)C#N
6 Canonical SMILES CACTVS 3.385 CN1C(=O)[C@H](COc2cc(ccc12)C#N)N3CCc4c(Cl)n(Cc5ccccc5)nc4C3=O
7 Canonical SMILES OpenEye OEToolkits 2.0.6 CN1c2ccc(cc2OC[C@@H](C1=O)N3CCc4c(nn(c4Cl)Cc5ccccc5)C3=O)C#N