Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 333    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C20H14N4O4/c1-3-15(4-2-14(1)24-10-9-21-12-24)28-20-22-8-7-19(23-20)27-16-5-6-17-18(11-16)26-13-25-17/h1-12H,13H2
2 InChIKey InChI 1.03 XPXGYINSBORUMM-UHFFFAOYSA-N
3 SMILES ACDLabs 10.04 O4c5ccc(Oc3nc(Oc2ccc(n1ccnc1)cc2)ncc3)cc5OC4
4 SMILES CACTVS 3.341 C1Oc2ccc(Oc3ccnc(Oc4ccc(cc4)n5ccnc5)n3)cc2O1
5 SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1n2ccnc2)Oc3nccc(n3)Oc4ccc5c(c4)OCO5
6 Canonical SMILES CACTVS 3.341 C1Oc2ccc(Oc3ccnc(Oc4ccc(cc4)n5ccnc5)n3)cc2O1
7 Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1n2ccnc2)Oc3nccc(n3)Oc4ccc5c(c4)OCO5