Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : L5F    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.06 InChI=1S/C30H32N4O7S/c1-18-4-5-21-15-25(18)20(3)34-17-22-14-23(6-9-28(22)41-42(34,37)38)40-13-12-39-11-10-33-27-8-7-24(26(21)16-29(35)36)19(2)30(27)31-32-33/h4-9,14-15,20,26H,10-13,16-17H2,1-3H3,(H,35,36)/t20-,26+/m1/s1
2 InChIKey InChI 1.06 CAHCZMVBPKUGCY-IBVKSMDESA-N
3 SMILES CACTVS 3.385 C[CH]1[N]2Cc3cc(OCCOCCn4nnc5c(C)c(ccc45)[CH](CC(O)=O)c6ccc(C)c1c6)ccc3O[S]2(=O)=O
4 SMILES OpenEye OEToolkits 2.0.7 Cc1ccc2cc1C(N3Cc4cc(ccc4OS3(=O)=O)OCCOCCn5c6ccc(c(c6nn5)C)C2CC(=O)O)C
5 Canonical SMILES CACTVS 3.385 C[C@H]1[N@@]2Cc3cc(OCCOCCn4nnc5c(C)c(ccc45)[C@@H](CC(O)=O)c6ccc(C)c1c6)ccc3O[S]2(=O)=O
6 Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1ccc2cc1[C@H]([N@@]3Cc4cc(ccc4OS3(=O)=O)OCCOCCn5c6ccc(c(c6nn5)C)[C@H]2CC(=O)O)C