Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : C3J    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C24H23F2N5O/c1-27-24(32)20-12-28-21-6-5-16(9-18(20)21)31-7-3-4-14-8-17(15-11-29-30(2)13-15)19(23(25)26)10-22(14)31/h5-6,8-13,23,28H,3-4,7H2,1-2H3,(H,27,32)
2 InChIKey InChI 1.03 PQVUDEGEQFDCRY-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 c2c1c(c(cn1)C(NC)=O)cc(c2)N5CCCc4c5cc(C(F)F)c(c3cnn(c3)C)c4
4 SMILES CACTVS 3.385 CNC(=O)c1c[nH]c2ccc(cc12)N3CCCc4cc(c5cnn(C)c5)c(cc34)C(F)F
5 SMILES OpenEye OEToolkits 2.0.6 CNC(=O)c1c[nH]c2c1cc(cc2)N3CCCc4c3cc(c(c4)c5cnn(c5)C)C(F)F
6 Canonical SMILES CACTVS 3.385 CNC(=O)c1c[nH]c2ccc(cc12)N3CCCc4cc(c5cnn(C)c5)c(cc34)C(F)F
7 Canonical SMILES OpenEye OEToolkits 2.0.6 CNC(=O)c1c[nH]c2c1cc(cc2)N3CCCc4c3cc(c(c4)c5cnn(c5)C)C(F)F