Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : QZX    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C17H15FN4O2/c18-8-1-2-10-12(5-8)21-15-14(10)16(20-7-19-15)22-4-3-9-11(6-22)13(9)17(23)24/h1-2,5,7,9,11,13H,3-4,6H2,(H,23,24)(H,19,20,21)/t9-,11+,13+/m0/s1
2 InChIKey InChI 1.03 FZCZCOHJHKTFMC-UFGOTCBOSA-N
3 SMILES ACDLabs 12.01 O=C(O)C1C2CCN(CC12)c1ncnc2[NH]c3cc(F)ccc3c12
4 SMILES CACTVS 3.385 OC(=O)[CH]1[CH]2CCN(C[CH]12)c3ncnc4[nH]c5cc(F)ccc5c34
5 SMILES OpenEye OEToolkits 2.0.7 c1cc2c(cc1F)[nH]c3c2c(ncn3)N4CCC5C(C4)C5C(=O)O
6 Canonical SMILES CACTVS 3.385 OC(=O)[C@@H]1[C@H]2CCN(C[C@@H]12)c3ncnc4[nH]c5cc(F)ccc5c34
7 Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc2c(cc1F)[nH]c3c2c(ncn3)N4CC[C@H]5[C@@H](C4)[C@@H]5C(=O)O