Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : I2D    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C23H19ClN4O/c24-21-5-1-3-18(11-21)16-28(23(29)12-17-4-2-10-25-13-17)22-8-6-19(7-9-22)20-14-26-27-15-20/h1-11,13-15H,12,16H2,(H,26,27)
2 InChIKey InChI 1.03 LLFIKGDQQRLTFJ-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 Clc1cccc(c1)CN(c1ccc(cc1)c1c[NH]nc1)C(=O)Cc1cccnc1
4 SMILES CACTVS 3.385 Clc1cccc(CN(C(=O)Cc2cccnc2)c3ccc(cc3)c4c[nH]nc4)c1
5 SMILES OpenEye OEToolkits 2.0.7 c1cc(cc(c1)Cl)CN(c2ccc(cc2)c3c[nH]nc3)C(=O)Cc4cccnc4
6 Canonical SMILES CACTVS 3.385 Clc1cccc(CN(C(=O)Cc2cccnc2)c3ccc(cc3)c4c[nH]nc4)c1
7 Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(cc(c1)Cl)CN(c2ccc(cc2)c3c[nH]nc3)C(=O)Cc4cccnc4