Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

PDBeChem : Molecule Descriptors

 Molecule : I7V    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C20H17NO8S/c22-16-11-5-1-2-6-12(11)17(23)15-13(16)8-14(18(24)19(15)25)30(28,29)21-7-3-4-10(9-21)20(26)27/h1-2,5-6,8,10,24-25H,3-4,7,9H2,(H,26,27)/t10-/m1/s1
2 InChIKey InChI 1.03 COKUEECTCYPUSI-SNVBAGLBSA-N
3 SMILES ACDLabs 12.01 O=S(=O)(c1cc2C(=O)c3ccccc3C(=O)c2c(O)c1O)N1CCCC(C1)C(=O)O
4 SMILES CACTVS 3.385 OC(=O)[CH]1CCCN(C1)[S](=O)(=O)c2cc3C(=O)c4ccccc4C(=O)c3c(O)c2O
5 SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)C(=O)c3cc(c(c(c3C2=O)O)O)S(=O)(=O)N4CCCC(C4)C(=O)O
6 Canonical SMILES CACTVS 3.385 OC(=O)[C@@H]1CCCN(C1)[S](=O)(=O)c2cc3C(=O)c4ccccc4C(=O)c3c(O)c2O
7 Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)C(=O)c3cc(c(c(c3C2=O)O)O)S(=O)(=O)N4CCC[C@H](C4)C(=O)O