Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 5R4    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C24H24ClN5O4/c1-14(31)29(8-3-5-15-4-2-6-16(10-15)23(26)34)12-17-11-19(21(33)20(17)32)30-9-7-18-22(25)27-13-28-24(18)30/h2,4,6-7,9-10,13,17,19-21,32-33H,8,11-12H2,1H3,(H2,26,34)/t17-,19-,20-,21+/m1/s1
2 InChIKey InChI 1.03 AHVJTPYPUIHNLS-WLRLJWMZSA-N
3 SMILES ACDLabs 12.01 NC(=O)c1cccc(c1)C#CCN(CC1CC(C(O)C1O)n1ccc2c1ncnc2Cl)C(C)=O
4 SMILES CACTVS 3.385 CC(=O)N(CC#Cc1cccc(c1)C(N)=O)C[CH]2C[CH]([CH](O)[CH]2O)n3ccc4c(Cl)ncnc34
5 SMILES OpenEye OEToolkits 2.0.7 CC(=O)N(CC#Cc1cccc(c1)C(=O)N)CC2CC(C(C2O)O)n3ccc4c3ncnc4Cl
6 Canonical SMILES CACTVS 3.385 CC(=O)N(CC#Cc1cccc(c1)C(N)=O)C[C@H]2C[C@H]([C@H](O)[C@@H]2O)n3ccc4c(Cl)ncnc34
7 Canonical SMILES OpenEye OEToolkits 2.0.7 CC(=O)N(CC#Cc1cccc(c1)C(=O)N)C[C@H]2C[C@H]([C@@H]([C@@H]2O)O)n3ccc4c3ncnc4Cl