Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 0VA    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C20H19Cl2N5O2S/c1-10-16(18(27-30-10)12-3-5-13(29-2)6-4-12)19(28)26-20(24)25-9-11-7-14(21)17(23)15(22)8-11/h3-8H,9,23H2,1-2H3,(H3,24,25,26,28)
2 InChIKey InChI 1.03 DPJQBOWFYJTIJB-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 Clc1cc(cc(Cl)c1N)CNC(=[N@H])NC(=O)c3c(snc3c2ccc(OC)cc2)C
4 SMILES CACTVS 3.370 COc1ccc(cc1)c2nsc(C)c2C(=O)NC(=N)NCc3cc(Cl)c(N)c(Cl)c3
5 SMILES OpenEye OEToolkits 1.7.6 Cc1c(c(ns1)c2ccc(cc2)OC)C(=O)NC(=N)NCc3cc(c(c(c3)Cl)N)Cl
6 Canonical SMILES CACTVS 3.370 COc1ccc(cc1)c2nsc(C)c2C(=O)NC(=N)NCc3cc(Cl)c(N)c(Cl)c3
7 Canonical SMILES OpenEye OEToolkits 1.7.6 [H]/N=C(/NCc1cc(c(c(c1)Cl)N)Cl)\NC(=O)c2c(snc2c3ccc(cc3)OC)C