Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 0UX    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C23H31N7O/c1-25-22-27-17-7-16-18(28-21(24)30-20(16)31)15(19(17)29-22)2-3-26-11-23-8-12-4-13(9-23)6-14(5-12)10-23/h7,12-14,26H,2-6,8-11H2,1H3,(H2,25,27,29)(H3,24,28,30,31)/t12-,13+,14-,23-
2 InChIKey InChI 1.03 HJDZMDZEUQKVPL-CAUGRDAOSA-N
3 SMILES ACDLabs 12.01 O=C2c3cc1nc(nc1c(c3N=C(N)N2)CCNCC46CC5CC(C4)CC(C5)C6)NC
4 SMILES CACTVS 3.370 CNc1[nH]c2cc3C(=O)NC(=Nc3c(CCNCC45CC6CC(CC(C6)C4)C5)c2n1)N
5 SMILES OpenEye OEToolkits 1.7.6 CNc1[nH]c2cc3c(c(c2n1)CCNCC45CC6CC(C4)CC(C6)C5)N=C(NC3=O)N
6 Canonical SMILES CACTVS 3.370 CNc1[nH]c2cc3C(=O)NC(=Nc3c(CCNCC45CC6CC(CC(C6)C4)C5)c2n1)N
7 Canonical SMILES OpenEye OEToolkits 1.7.6 CNc1[nH]c2cc3c(c(c2n1)CCNCC45CC6CC(C4)CC(C6)C5)N=C(NC3=O)N