Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : X2N    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C37H42F2N8O4/c1-3-35(26(2)48)47-36(49)46(25-42-47)31-7-5-29(6-8-31)43-14-16-44(17-15-43)30-9-11-32(12-10-30)50-20-27-19-37(51-21-27,22-45-24-40-23-41-45)33-13-4-28(38)18-34(33)39/h4-13,18,23-27,35,48H,3,14-17,19-22H2,1-2H3/t26-,27+,35-,37-/m0/s1
2 InChIKey InChI 1.03 RAGOYPUPXAKGKH-XAKZXMRKSA-N
3 SMILES ACDLabs 10.04 O=C1N(N=CN1c2ccc(cc2)N7CCN(c6ccc(OCC3CC(OC3)(c4ccc(F)cc4F)Cn5ncnc5)cc6)CC7)C(CC)C(O)C
4 SMILES CACTVS 3.352 CC[CH]([CH](C)O)N1N=CN(C1=O)c2ccc(cc2)N3CCN(CC3)c4ccc(OC[CH]5CO[C](C5)(Cn6cncn6)c7ccc(F)cc7F)cc4
5 SMILES OpenEye OEToolkits 1.6.1 CCC(C(C)O)N1C(=O)N(C=N1)c2ccc(cc2)N3CCN(CC3)c4ccc(cc4)OCC5CC(OC5)(Cn6cncn6)c7ccc(cc7F)F
6 Canonical SMILES CACTVS 3.352 CC[C@@H]([C@H](C)O)N1N=CN(C1=O)c2ccc(cc2)N3CCN(CC3)c4ccc(OC[C@@H]5CO[C@@](C5)(Cn6cncn6)c7ccc(F)cc7F)cc4
7 Canonical SMILES OpenEye OEToolkits 1.6.1 CC[C@@H]([C@H](C)O)N1C(=O)N(C=N1)c2ccc(cc2)N3CCN(CC3)c4ccc(cc4)OC[C@H]5C[C@](OC5)(Cn6cncn6)c7ccc(cc7F)F