Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 1T5    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C36H37N5O4/c1-20(2)13-32(42)40-26-15-23(27-11-9-22(34(39)43)17-28(27)35(44)45)14-24(16-26)31-19-36(3,25-7-5-4-6-8-25)29-18-21(33(37)38)10-12-30(29)41-31/h4-12,14-18,20,31,41H,13,19H2,1-3H3,(H3,37,38)(H2,39,43)(H,40,42)(H,44,45)/t31-,36+/m0/s1
2 InChIKey InChI 1.03 PDUMJXCNOKHQKH-SVXHESJVSA-N
3 SMILES ACDLabs 12.01 O=C(O)c1cc(C(=O)N)ccc1c2cc(cc(NC(=O)CC(C)C)c2)C5Nc3ccc(C(=[N@H])N)cc3C(c4ccccc4)(C5)C
4 SMILES CACTVS 3.385 CC(C)CC(=O)Nc1cc(cc(c1)c2ccc(cc2C(O)=O)C(N)=O)[CH]3C[C](C)(c4ccccc4)c5cc(ccc5N3)C(N)=N
5 SMILES OpenEye OEToolkits 1.7.6 CC(C)CC(=O)Nc1cc(cc(c1)C2CC(c3cc(ccc3N2)C(=N)N)(C)c4ccccc4)c5ccc(cc5C(=O)O)C(=O)N
6 Canonical SMILES CACTVS 3.385 CC(C)CC(=O)Nc1cc(cc(c1)c2ccc(cc2C(O)=O)C(N)=O)[C@@H]3C[C@](C)(c4ccccc4)c5cc(ccc5N3)C(N)=N
7 Canonical SMILES OpenEye OEToolkits 1.7.6 [H]/N=C(/c1ccc2c(c1)[C@@](C[C@H](N2)c3cc(cc(c3)NC(=O)CC(C)C)c4ccc(cc4C(=O)O)C(=O)N)(C)c5ccccc5)\N