Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : BBM    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C16H13BrF3IN2O4/c17-10-4-9(16(26)23-27-6-8(25)5-24)15(14(20)13(10)19)22-12-2-1-7(21)3-11(12)18/h1-4,8,22,24-25H,5-6H2,(H,23,26)/t8-/m0/s1
2 InChIKey InChI 1.03 XXSSGBYXSKOLAM-QMMMGPOBSA-N
3 SMILES ACDLabs 10.04 Fc1c(c(cc(Br)c1F)C(=O)NOCC(O)CO)Nc2ccc(I)cc2F
4 SMILES CACTVS 3.341 OC[CH](O)CONC(=O)c1cc(Br)c(F)c(F)c1Nc2ccc(I)cc2F
5 SMILES OpenEye OEToolkits 1.5.0 c1cc(c(cc1I)F)Nc2c(cc(c(c2F)F)Br)C(=O)NOCC(CO)O
6 Canonical SMILES CACTVS 3.341 OC[C@H](O)CONC(=O)c1cc(Br)c(F)c(F)c1Nc2ccc(I)cc2F
7 Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(c(cc1I)F)Nc2c(cc(c(c2F)F)Br)C(=O)NOC[C@H](CO)O