Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 1D1    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C18H23N5O/c1-3-14-18(24)22(2)15-11-20-16(13-9-6-10-19-13)21-17(15)23(14)12-7-4-5-8-12/h6,9-12,14,19H,3-5,7-8H2,1-2H3/t14-/m1/s1
2 InChIKey InChI 1.03 DBHNCRPFJNHKDP-CQSZACIVSA-N
3 SMILES ACDLabs 12.01 O=C1N(c3cnc(nc3N(C1CC)C2CCCC2)c4cccn4)C
4 SMILES CACTVS 3.370 CC[CH]1N(C2CCCC2)c3nc(ncc3N(C)C1=O)c4[nH]ccc4
5 SMILES OpenEye OEToolkits 1.7.6 CCC1C(=O)N(c2cnc(nc2N1C3CCCC3)c4ccc[nH]4)C
6 Canonical SMILES CACTVS 3.370 CC[C@H]1N(C2CCCC2)c3nc(ncc3N(C)C1=O)c4[nH]ccc4
7 Canonical SMILES OpenEye OEToolkits 1.7.6 CC[C@@H]1C(=O)N(c2cnc(nc2N1C3CCCC3)c4ccc[nH]4)C