Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 1G0    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C22H20N4O2/c23-21-20-19(25-22(15-12-16(27)13-15)26(20)11-10-24-21)14-6-8-18(9-7-14)28-17-4-2-1-3-5-17/h1-11,15-16,27H,12-13H2,(H2,23,24)/t15-,16+
2 InChIKey InChI 1.03 SAFIVUCEBPHLEO-IYBDPMFKSA-N
3 SMILES ACDLabs 12.01 n1ccn2c(c1N)c(nc2C3CC(O)C3)c5ccc(Oc4ccccc4)cc5
4 SMILES CACTVS 3.370 Nc1nccn2c(nc(c3ccc(Oc4ccccc4)cc3)c12)[CH]5C[CH](O)C5
5 SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)Oc2ccc(cc2)c3c4c(nccn4c(n3)C5CC(C5)O)N
6 Canonical SMILES CACTVS 3.370 Nc1nccn2c(nc(c3ccc(Oc4ccccc4)cc3)c12)[C@@H]5C[C@H](O)C5
7 Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)Oc2ccc(cc2)c3c4c(nccn4c(n3)C5CC(C5)O)N