Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : QOR    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C20H22N4O5/c25-16-3-1-2-12-13(16)8-14(20(27)28)18(12)24-19(26)15-9-22-17(10-21-15)23-11-4-6-29-7-5-11/h1-3,9-11,14,18,25H,4-8H2,(H,22,23)(H,24,26)(H,27,28)/t14-,18+/m1/s1
2 InChIKey InChI 1.03 QXKJWZYTSHGWOC-KDOFPFPSSA-N
3 SMILES ACDLabs 12.01 O=C(O)C1Cc2c(cccc2O)C1NC(=O)c1ncc(nc1)NC1CCOCC1
4 SMILES CACTVS 3.385 OC(=O)[CH]1Cc2c(O)cccc2[CH]1NC(=O)c3cnc(NC4CCOCC4)cn3
5 SMILES OpenEye OEToolkits 2.0.7 c1cc2c(c(c1)O)CC(C2NC(=O)c3cnc(cn3)NC4CCOCC4)C(=O)O
6 Canonical SMILES CACTVS 3.385 OC(=O)[C@@H]1Cc2c(O)cccc2[C@@H]1NC(=O)c3cnc(NC4CCOCC4)cn3
7 Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc2c(c(c1)O)C[C@H]([C@H]2NC(=O)c3cnc(cn3)NC4CCOCC4)C(=O)O