Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : GJA    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C25H24N4O4/c1-2-23(30)27-17-14-15-29(16-17)22-13-12-21(24(26)31)25(28-22)33-20-10-8-19(9-11-20)32-18-6-4-3-5-7-18/h2-13,17H,1,14-16H2,(H2,26,31)(H,27,30)/t17-/m0/s1
2 InChIKey InChI 1.03 VMINNJIVIPLCSD-KRWDZBQOSA-N
3 SMILES ACDLabs 12.01 c1(nc(ccc1C(N)=O)N2CC(NC([C@H]=C)=O)CC2)Oc4ccc(Oc3ccccc3)cc4
4 SMILES CACTVS 3.385 NC(=O)c1ccc(nc1Oc2ccc(Oc3ccccc3)cc2)N4CC[CH](C4)NC(=O)C=C
5 SMILES OpenEye OEToolkits 2.0.6 C=CC(=O)NC1CCN(C1)c2ccc(c(n2)Oc3ccc(cc3)Oc4ccccc4)C(=O)N
6 Canonical SMILES CACTVS 3.385 NC(=O)c1ccc(nc1Oc2ccc(Oc3ccccc3)cc2)N4CC[C@@H](C4)NC(=O)C=C
7 Canonical SMILES OpenEye OEToolkits 2.0.6 C=CC(=O)N[C@H]1CCN(C1)c2ccc(c(n2)Oc3ccc(cc3)Oc4ccccc4)C(=O)N