Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 5T1    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C23H22FN7O3/c1-14(30-5-4-20-18(23(30)32)9-17(11-25-20)34-7-6-33-3)21-27-28-22-19(24)8-15(13-31(21)22)16-10-26-29(2)12-16/h4-5,8-14H,6-7H2,1-3H3/t14-/m1/s1
2 InChIKey InChI 1.03 DWHXUGDWKAIASB-CQSZACIVSA-N
3 SMILES CACTVS 3.385 COCCOc1cnc2C=CN([CH](C)c3nnc4n3cc(cc4F)c5cnn(C)c5)C(=O)c2c1
4 SMILES OpenEye OEToolkits 2.0.4 CC(c1nnc2n1cc(cc2F)c3cnn(c3)C)N4C=Cc5c(cc(cn5)OCCOC)C4=O
5 Canonical SMILES CACTVS 3.385 COCCOc1cnc2C=CN([C@H](C)c3nnc4n3cc(cc4F)c5cnn(C)c5)C(=O)c2c1
6 Canonical SMILES OpenEye OEToolkits 2.0.4 C[C@H](c1nnc2n1cc(cc2F)c3cnn(c3)C)N4C=Cc5c(cc(cn5)OCCOC)C4=O