Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

PDBeChem : Molecule Descriptors

 Molecule : P7U    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.06 InChI=1S/C35H37ClFN7O5/c1-21(45)35(47,48)32(46)44-17-16-42(19-23(44)10-13-38)31-25-18-39-29(24-8-2-6-22-7-3-9-26(36)27(22)24)28(37)30(25)40-33(41-31)49-20-34-11-4-14-43(34)15-5-12-34/h2-3,6-9,18,21,23,45,47-48H,4-5,10-12,14-17,19-20H2,1H3/t21-,23-/m0/s1
2 InChIKey InChI 1.06 ODVFPOIDMRCQHU-GMAHTHKFSA-N
3 SMILES ACDLabs 12.01 CC(O)C(O)(O)C(=O)N1CCN(CC1CC#N)c1nc(nc2c(F)c(ncc21)c1cccc2cccc(Cl)c21)OCC12CCCN2CCC1
4 SMILES CACTVS 3.385 C[CH](O)C(O)(O)C(=O)N1CCN(C[CH]1CC#N)c2nc(OCC34CCCN3CCC4)nc5c(F)c(ncc25)c6cccc7cccc(Cl)c67
5 SMILES OpenEye OEToolkits 2.0.7 CC(C(C(=O)N1CCN(CC1CC#N)c2c3cnc(c(c3nc(n2)OCC45CCCN4CCC5)F)c6cccc7c6c(ccc7)Cl)(O)O)O
6 Canonical SMILES CACTVS 3.385 C[C@H](O)C(O)(O)C(=O)N1CCN(C[C@@H]1CC#N)c2nc(OCC34CCCN3CCC4)nc5c(F)c(ncc25)c6cccc7cccc(Cl)c67
7 Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@@H](C(C(=O)N1CCN(C[C@@H]1CC#N)c2c3cnc(c(c3nc(n2)OCC45CCCN4CCC5)F)c6cccc7c6c(ccc7)Cl)(O)O)O