Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 50O    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C20H26N6O3/c1-21-18-16-17(24(2)10-22-16)14-7-15(25(19(14)23-18)8-13(28)9-27)20(29)26(11-3-4-11)12-5-6-12/h7,10-13,27-28H,3-6,8-9H2,1-2H3,(H,21,23)/t13-/m0/s1
2 InChIKey InChI 1.03 FHJUPPRBBPCLDY-ZDUSSCGKSA-N
3 SMILES ACDLabs 12.01 C(N(C1CC1)C2CC2)(c3n(c5c(c3)c4c(ncn4C)c(n5)NC)CC(CO)O)=O
4 SMILES CACTVS 3.385 CNc1nc2n(C[CH](O)CO)c(cc2c3n(C)cnc13)C(=O)N(C4CC4)C5CC5
5 SMILES OpenEye OEToolkits 1.9.2 CNc1c2c(c3cc(n(c3n1)CC(CO)O)C(=O)N(C4CC4)C5CC5)n(cn2)C
6 Canonical SMILES CACTVS 3.385 CNc1nc2n(C[C@H](O)CO)c(cc2c3n(C)cnc13)C(=O)N(C4CC4)C5CC5
7 Canonical SMILES OpenEye OEToolkits 1.9.2 CNc1c2c(c3cc(n(c3n1)C[C@@H](CO)O)C(=O)N(C4CC4)C5CC5)n(cn2)C