Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 1JD    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C22H22ClN7O3/c1-13(2)32-11-17(21(31)29-18-7-6-14(3)9-25-18)33-22-15-10-28-30(19(15)26-12-27-22)20-16(23)5-4-8-24-20/h4-10,12-13,17H,11H2,1-3H3,(H,25,29,31)/t17-/m0/s1
2 InChIKey InChI 1.03 AAGISEXHOPCAHZ-KRWDZBQOSA-N
3 SMILES ACDLabs 12.01 O=C(Nc1ncc(cc1)C)C(Oc2ncnc3c2cnn3c4ncccc4Cl)COC(C)C
4 SMILES CACTVS 3.370 CC(C)OC[CH](Oc1ncnc2n(ncc12)c3ncccc3Cl)C(=O)Nc4ccc(C)cn4
5 SMILES OpenEye OEToolkits 1.7.6 Cc1ccc(nc1)NC(=O)C(COC(C)C)Oc2c3cnn(c3ncn2)c4c(cccn4)Cl
6 Canonical SMILES CACTVS 3.370 CC(C)OC[C@H](Oc1ncnc2n(ncc12)c3ncccc3Cl)C(=O)Nc4ccc(C)cn4
7 Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1ccc(nc1)NC(=O)[C@H](COC(C)C)Oc2c3cnn(c3ncn2)c4c(cccn4)Cl