Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 04L    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C29H23N5O2/c1-19-12-14-22(31-26(35)15-13-20-8-4-2-5-9-20)16-24(19)29(36)32-23-17-25-28(30-18-23)34-27(33-25)21-10-6-3-7-11-21/h2-18H,1H3,(H,31,35)(H,32,36)(H,30,33,34)/b15-13+
2 InChIKey InChI 1.03 ZNIFXENZPBLKBE-FYWRMAATSA-N
3 SMILES ACDLabs 12.01 O=C(\C=C\c1ccccc1)Nc2cc(c(cc2)C)C(=O)Nc4cc5nc(c3ccccc3)nc5nc4
4 SMILES CACTVS 3.370 Cc1ccc(NC(=O)C=Cc2ccccc2)cc1C(=O)Nc3cnc4[nH]c(nc4c3)c5ccccc5
5 SMILES OpenEye OEToolkits 1.7.0 Cc1ccc(cc1C(=O)Nc2cc3c([nH]c(n3)c4ccccc4)nc2)NC(=O)C=Cc5ccccc5
6 Canonical SMILES CACTVS 3.370 Cc1ccc(NC(=O)/C=C/c2ccccc2)cc1C(=O)Nc3cnc4[nH]c(nc4c3)c5ccccc5
7 Canonical SMILES OpenEye OEToolkits 1.7.0 Cc1ccc(cc1C(=O)Nc2cc3c([nH]c(n3)c4ccccc4)nc2)NC(=O)/C=C/c5ccccc5