Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : JVX    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.06 InChI=1S/C23H30ClN3O2/c1-22(2,3)17-9-11-18(12-10-17)27(19(28)14-24)20(16-8-7-13-25-15-16)21(29)26-23(4,5)6/h7-13,15,20H,14H2,1-6H3,(H,26,29)/t20-/m1/s1
2 InChIKey InChI 1.06 RTMPWBZHQAQVCW-HXUWFJFHSA-N
3 SMILES ACDLabs 12.01 CC(C)(C)c1ccc(cc1)N(C(=O)CCl)C(c1cccnc1)C(=O)NC(C)(C)C
4 SMILES CACTVS 3.385 CC(C)(C)NC(=O)[CH](N(C(=O)CCl)c1ccc(cc1)C(C)(C)C)c2cccnc2
5 SMILES OpenEye OEToolkits 2.0.7 CC(C)(C)c1ccc(cc1)N(C(c2cccnc2)C(=O)NC(C)(C)C)C(=O)CCl
6 Canonical SMILES CACTVS 3.385 CC(C)(C)NC(=O)[C@H](N(C(=O)CCl)c1ccc(cc1)C(C)(C)C)c2cccnc2
7 Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)(C)c1ccc(cc1)N([C@H](c2cccnc2)C(=O)NC(C)(C)C)C(=O)CCl