Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 1W2    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C18H15F2N5O/c19-12-3-4-13(14(20)8-12)18-10-25(7-5-15(18)26-17(22)24-18)16-11(9-21)2-1-6-23-16/h1-4,6,8,15H,5,7,10H2,(H2,22,24)/t15-,18-/m1/s1
2 InChIKey InChI 1.03 UKQSZNNDBLMQNX-CRAIPNDOSA-N
3 SMILES ACDLabs 12.01 N#Cc4cccnc4N1CC2(N=C(OC2CC1)N)c3ccc(F)cc3F
4 SMILES CACTVS 3.385 NC1=N[C]2(CN(CC[CH]2O1)c3ncccc3C#N)c4ccc(F)cc4F
5 SMILES OpenEye OEToolkits 1.7.6 c1cc(c(nc1)N2CCC3C(C2)(N=C(O3)N)c4ccc(cc4F)F)C#N
6 Canonical SMILES CACTVS 3.385 NC1=N[C@]2(CN(CC[C@H]2O1)c3ncccc3C#N)c4ccc(F)cc4F
7 Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(c(nc1)N2CC[C@@H]3[C@](C2)(N=C(O3)N)c4ccc(cc4F)F)C#N