Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 19V    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C33H45N7O2/c1-32(2,3)38-12-10-37(11-13-38)25-8-9-28(35-21-25)39-14-15-40(27-7-5-4-6-26(27)39)31(42)36-29-23-16-22-17-24(29)20-33(18-22,19-23)30(34)41/h4-9,21-24,29H,10-20H2,1-3H3,(H2,34,41)(H,36,42)/t22-,23-,24+,29-,33-
2 InChIKey InChI 1.03 RZUKTDWPBQOSBE-PKZLOJIYSA-N
3 SMILES ACDLabs 12.01 O=C(N)C71CC6CC(C1)C(NC(=O)N5c2ccccc2N(c4ncc(N3CCN(C(C)(C)C)CC3)cc4)CC5)C(C6)C7
4 SMILES CACTVS 3.370 CC(C)(C)N1CCN(CC1)c2ccc(nc2)N3CCN(C(=O)NC4[CH]5CC6C[CH]4CC(C6)(C5)C(N)=O)c7ccccc37
5 SMILES OpenEye OEToolkits 1.7.6 CC(C)(C)N1CCN(CC1)c2ccc(nc2)N3CCN(c4c3cccc4)C(=O)NC5C6CC7CC5CC(C7)(C6)C(=O)N
6 Canonical SMILES CACTVS 3.370 CC(C)(C)N1CCN(CC1)c2ccc(nc2)N3CCN(C(=O)NC4[C@H]5CC6C[C@@H]4CC(C6)(C5)C(N)=O)c7ccccc37
7 Canonical SMILES OpenEye OEToolkits 1.7.6 CC(C)(C)N1CCN(CC1)c2ccc(nc2)N3CCN(c4c3cccc4)C(=O)NC5[C@@H]6CC7C[C@H]5CC(C6)(C7)C(=O)N