Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

PDBeChem : Molecule Descriptors

 Molecule : A1H7A    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.06 InChI=1S/C28H38N2O6S/c1-18-29-16-21(37-18)17-36-28(32)22-12-8-9-13-30(22)27(31)25(19-10-6-5-7-11-19)20-14-23(33-2)26(35-4)24(15-20)34-3/h14-16,19,22,25H,5-13,17H2,1-4H3/t22-,25-/m0/s1
2 InChIKey InChI 1.06 SVRWAJARXFNRPM-DHLKQENFSA-N
3 SMILES CACTVS 3.385 COc1cc(cc(OC)c1OC)[CH](C2CCCCC2)C(=O)N3CCCC[CH]3C(=O)OCc4sc(C)nc4
4 SMILES OpenEye OEToolkits 2.0.7 Cc1ncc(s1)COC(=O)C2CCCCN2C(=O)C(c3cc(c(c(c3)OC)OC)OC)C4CCCCC4
5 Canonical SMILES CACTVS 3.385 COc1cc(cc(OC)c1OC)[C@H](C2CCCCC2)C(=O)N3CCCC[C@H]3C(=O)OCc4sc(C)nc4
6 Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1ncc(s1)COC(=O)[C@@H]2CCCCN2C(=O)[C@H](c3cc(c(c(c3)OC)OC)OC)C4CCCCC4