Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 0VB    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C23H24ClN5O3S/c1-12-9-15(10-18(24)20(12)27-14(3)30)11-26-23(25)28-22(31)19-13(2)33-29-21(19)16-5-7-17(32-4)8-6-16/h5-10H,11H2,1-4H3,(H,27,30)(H3,25,26,28,31)
2 InChIKey InChI 1.03 MQPJKTGBSCCWTI-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 O=C(Nc1c(cc(cc1Cl)CNC(=[N@H])NC(=O)c3c(snc3c2ccc(OC)cc2)C)C)C
4 SMILES CACTVS 3.370 COc1ccc(cc1)c2nsc(C)c2C(=O)NC(=N)NCc3cc(C)c(NC(C)=O)c(Cl)c3
5 SMILES OpenEye OEToolkits 1.7.6 Cc1cc(cc(c1NC(=O)C)Cl)CNC(=N)NC(=O)c2c(snc2c3ccc(cc3)OC)C
6 Canonical SMILES CACTVS 3.370 COc1ccc(cc1)c2nsc(C)c2C(=O)NC(=N)NCc3cc(C)c(NC(C)=O)c(Cl)c3
7 Canonical SMILES OpenEye OEToolkits 1.7.6 [H]/N=C(\NCc1cc(c(c(c1)Cl)NC(=O)C)C)/NC(=O)c2c(snc2c3ccc(cc3)OC)C