Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : QR0    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C20H18N4O4/c25-17-3-1-2-14-15(17)10-16(20(27)28)18(14)22-19(26)12-4-6-13(7-5-12)23-24-9-8-21-11-24/h1-9,11,16,18,23,25H,10H2,(H,22,26)(H,27,28)/t16-,18+/m0/s1
2 InChIKey InChI 1.03 YYYJOMDAFKUPDC-FUHWJXTLSA-N
3 SMILES ACDLabs 12.01 O=C(O)C1Cc2c(cccc2O)C1NC(=O)c1ccc(Nn2ccnc2)cc1
4 SMILES CACTVS 3.385 OC(=O)[CH]1Cc2c(O)cccc2[CH]1NC(=O)c3ccc(Nn4ccnc4)cc3
5 SMILES OpenEye OEToolkits 2.0.7 c1cc2c(c(c1)O)CC(C2NC(=O)c3ccc(cc3)Nn4ccnc4)C(=O)O
6 Canonical SMILES CACTVS 3.385 OC(=O)[C@H]1Cc2c(O)cccc2[C@H]1NC(=O)c3ccc(Nn4ccnc4)cc3
7 Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc2c(c(c1)O)C[C@@H]([C@@H]2NC(=O)c3ccc(cc3)Nn4ccnc4)C(=O)O