Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : HFM    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C33H32N4O5.Fe/c1-6-20-16(2)26-13-31-23(15-38)19(5)25(37-31)11-24-17(3)21(7-9-32(39)40)29(35-24)14-30-22(8-10-33(41)42)18(4)27(36-30)12-28(20)34-26;/h6,11-15,20,38H,1,7-10H2,2-5H3,(H,39,40)(H,41,42);/q-4;+4/b23-15-,24-11-,28-12-,29-14-,31-13-;/t20-;/m1./s1
2 InChIKey InChI 1.03 FHUDUDXQVBEXIJ-VAASEELXSA-N
3 SMILES ACDLabs 10.04 O=C(O)CCC1=C(C2=CC4=C(C(\C3=CC5=C(C)C(\C=C)C6=Cc8c(c(c7C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C\O)C)C
4 SMILES CACTVS 3.341 CC1=C2C=C3N4C(=C(C)C3=CO)C=C5N6C(=Cc7n8c(C=C([CH]1C=C)N2[Fe]468)c(C)c7CCC(O)=O)C(=C5C)CCC(O)=O
5 SMILES OpenEye OEToolkits 1.5.0 Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=CC6=C(C(=CO)C7=CC8=C(C(C(=C2)N8[Fe]3(N45)N76)C=C)C)C)C)CCC(=O)O
6 Canonical SMILES CACTVS 3.341 CC1=C2C=C3N4C(=C(C)\C3=C\O)C=C5N6C(=Cc7n8c(C=C([C@@H]1C=C)N2[Fe@]468)c(C)c7CCC(O)=O)C(=C5C)CCC(O)=O
7 Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=CC6=C(C(=CO)C7=CC8=C(C(C(=C2)N8[Fe]3(N45)N76)C=C)C)C)C)CCC(=O)O