Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : U5G    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C27H47N5O5/c1-25(2,3)20(30-24(37)31-26(4,5)6)23(36)32-13-15-17(27(15,7)8)18(32)22(35)29-16(19(33)21(28)34)12-14-10-9-11-14/h14-20,33H,9-13H2,1-8H3,(H2,28,34)(H,29,35)(H2,30,31,37)/t15-,16-,17-,18-,19+,20+/m0/s1
2 InChIKey InChI 1.03 FEBWCINGHXXUCV-GFLQDLJJSA-N
3 SMILES ACDLabs 12.01 C(=O)(NC(C)(C)C)NC(C(C)(C)C)C(N1CC3C(C1C(=O)NC(CC2CCC2)C(O)C(=O)N)C3(C)C)=O
4 SMILES CACTVS 3.385 CC(C)(C)NC(=O)N[CH](C(=O)N1C[CH]2[CH]([CH]1C(=O)N[CH](CC3CCC3)[CH](O)C(N)=O)C2(C)C)C(C)(C)C
5 SMILES OpenEye OEToolkits 2.0.7 CC1(C2C1C(N(C2)C(=O)C(C(C)(C)C)NC(=O)NC(C)(C)C)C(=O)NC(CC3CCC3)C(C(=O)N)O)C
6 Canonical SMILES CACTVS 3.385 CC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](CC3CCC3)[C@@H](O)C(N)=O)C2(C)C)C(C)(C)C
7 Canonical SMILES OpenEye OEToolkits 2.0.7 CC1([C@@H]2[C@H]1[C@H](N(C2)C(=O)[C@H](C(C)(C)C)NC(=O)NC(C)(C)C)C(=O)N[C@@H](CC3CCC3)[C@H](C(=O)N)O)C