Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : RV3    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.06 InChI=1S/C18H14N4O3/c23-17(10-5-6-14-15(7-10)21-9-20-14)19-8-12-11-3-1-2-4-13(11)22-16(12)18(24)25/h1-7,9,22H,8H2,(H,19,23)(H,20,21)(H,24,25)
2 InChIKey InChI 1.06 ZBKHDPZXZUDEDP-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 O=C(O)c1[NH]c2ccccc2c1CNC(=O)c1ccc2[NH]cnc2c1
4 SMILES CACTVS 3.385 OC(=O)c1[nH]c2ccccc2c1CNC(=O)c3ccc4[nH]cnc4c3
5 SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)c(c([nH]2)C(=O)O)CNC(=O)c3ccc4c(c3)nc[nH]4
6 Canonical SMILES CACTVS 3.385 OC(=O)c1[nH]c2ccccc2c1CNC(=O)c3ccc4[nH]cnc4c3
7 Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)c(c([nH]2)C(=O)O)CNC(=O)c3ccc4c(c3)nc[nH]4