Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 214    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C38H32F2N4O6P2/c1-25-11-16-29-21-30(22-35(36(29)41-25)51(45,46)47)28-17-12-26(13-18-28)23-37(31-7-3-2-4-8-31,44-34-10-6-5-9-33(34)42-43-44)24-27-14-19-32(20-15-27)38(39,40)52(48,49)50/h2-22H,23-24H2,1H3,(H2,45,46,47)(H2,48,49,50)/t37-/m1/s1
2 InChIKey InChI 1.03 SZXQFEXBARNEFM-DIPNUNPCSA-N
3 SMILES ACDLabs 10.04 O=P(O)(O)c1c7nc(ccc7cc(c1)c2ccc(cc2)CC(c3ccccc3)(n5nnc4ccccc45)Cc6ccc(cc6)C(F)(F)P(=O)(O)O)C
4 SMILES CACTVS 3.341 Cc1ccc2cc(cc(c2n1)[P](O)(O)=O)c3ccc(C[C](Cc4ccc(cc4)C(F)(F)[P](O)(O)=O)(n5nnc6ccccc56)c7ccccc7)cc3
5 SMILES OpenEye OEToolkits 1.5.0 Cc1ccc2cc(cc(c2n1)P(=O)(O)O)c3ccc(cc3)CC(Cc4ccc(cc4)C(F)(F)P(=O)(O)O)(c5ccccc5)n6c7ccccc7nn6
6 Canonical SMILES CACTVS 3.341 Cc1ccc2cc(cc(c2n1)[P](O)(O)=O)c3ccc(C[C@](Cc4ccc(cc4)C(F)(F)[P](O)(O)=O)(n5nnc6ccccc56)c7ccccc7)cc3
7 Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1ccc2cc(cc(c2n1)P(=O)(O)O)c3ccc(cc3)C[C@@](Cc4ccc(cc4)C(F)(F)P(=O)(O)O)(c5ccccc5)n6c7ccccc7nn6