Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : JV2    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C26H32N4O4S/c1-35-24-7-3-2-5-17(24)21-6-4-10-30(21)25(32)14-28-26(33)27-13-16-8-9-19-18(11-16)23-12-20(29-19)22(31)15-34-23/h2-3,5,7-9,11,20-23,29,31H,4,6,10,12-15H2,1H3,(H2,27,28,33)/t20-,21-,22-,23-/m1/s1
2 InChIKey InChI 1.03 BICVGZIZTMOLHN-SSGKUCQKSA-N
3 SMILES CACTVS 3.385 CSc1ccccc1[CH]2CCCN2C(=O)CNC(=O)NCc3ccc4N[CH]5C[CH](OC[CH]5O)c4c3
4 SMILES OpenEye OEToolkits 2.0.7 CSc1ccccc1C2CCCN2C(=O)CNC(=O)NCc3ccc4c(c3)C5CC(N4)C(CO5)O
5 Canonical SMILES CACTVS 3.385 CSc1ccccc1[C@H]2CCCN2C(=O)CNC(=O)NCc3ccc4N[C@@H]5C[C@@H](OC[C@H]5O)c4c3
6 Canonical SMILES OpenEye OEToolkits 2.0.7 CSc1ccccc1[C@H]2CCCN2C(=O)CNC(=O)NCc3ccc4c(c3)[C@H]5C[C@@H](N4)[C@@H](CO5)O